Standard Compound Records

Database Entry: cq_10850

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cholesteryl stearate
Synonyms:Cholesterol, stearate;Stearic acid, cholesteryl ester;Cholesterol n-octanoate;Cholesteryl octadecanoate;Cholesteryl stearate;[10,13-dimethyl-17-(6-methylheptan-2- yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro- 1H-cyclopenta[a]phenanthren-3-yl] octadecanoate;35602-69-8;Cholest-5-en-3-ol (3.beta.)-, octadecanoate;Cholestryl stearate;NSC59693;stearic acid [(3S,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;[(3S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate;[(3S,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate;HMDB00952;;5-Cholesten-3b-ol stearate;5-Cholesten-3beta-ol stearate;Cholest-5-en-3-beta-yl stearate;Cholesterol stearate;Cholesteryl stearic acid;Stearic acid cholesterol ester;Stearic acid cholesteryl ester;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
Molecular Weight:653.1155
Formula:C45H80O2
CAS:35602-69-8
Isomeric SMILES:CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3CC=C2C1)CC[C@H]4[C@H](C)CCCC(C)C)C)C
Canonical SMILES:CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI:InChI=1/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
Experimental Water Solubility:3 mg/mL [HMP experimental]
Predicted Water Solubility:7.18e-06 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):10.79 [Predicted by ALOGPS]; 16 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:107790
PubChem CID:118246
ChemIDplus:
CHEBI:
HMDB:|HMDB00952|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB00952||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O8242119,844747N_AN_AN_AN_A
2O8141844646N_AN_AN_AN_A
3C312079112,88,87,75353528.1N_AN_AN_A
4C312180113,89,124,76363635.8N_AN_AN_A
5C211271120,110,60,61232339.9N_AN_AN_A
6C211372121,110,62,63242436.1N_AN_AN_A
7C211069112,113,56,57222224.6N_AN_AN_A
8C210968108,107,54,55141429.6N_AN_AN_A
9C210867109,106,52,53151529.6N_AN_AN_A
10C210766109,105,50,51131329.6N_AN_AN_A
11C210665108,104,48,49161629.6N_AN_AN_A
12C210564107,103,46,47121229.6N_AN_AN_A
13C210463106,102,44,45171729.6N_AN_AN_A
14C210362105,101,42,43111129.6N_AN_AN_A
15C210261104,100,40,41181829.6N_AN_AN_A
16C210160103,99,38,39101029.6N_AN_AN_A
17C210059102,98,36,37191929.3N_AN_AN_A
18C29958101,97,34,359929.3N_AN_AN_A
19C29857100,96,32,33202029.0N_AN_AN_A
20C2975699,95,30,318831.8N_AN_AN_A
21C2965598,92,28,29212125.0N_AN_AN_A
22C2955497,86,26,277722.7N_AN_AN_A
23C2925196,84,20,21252534.2N_AN_AN_A
24C18847120,8,9,102223.2N_AN_AN_A
25C18747120,5,6,73223.2N_AN_AN_A
26C18948121,11,12,134419.4N_AN_AN_A
27C1864695,2,3,41114.1N_AN_AN_A
28C19150127,17,18,196620.7N_AN_AN_A
29C19049126,14,15,165523.2N_AN_AN_A
30C41278691,124,125,118454544.0N_AN_AN_A
31C41268590,123,117,85444437.4N_AN_AN_A
32C31197882,111,94,74383874.1N_AN_AN_A
33C312483121,127,114,79404058.3N_AN_AN_A
34C312584127,122,115,80414156.5N_AN_AN_A
35C312382126,122,116,78424250.8N_AN_AN_A
36C312281125,123,93,77393931.9N_AN_AN_A
37C211877127,116,72,73333337.2N_AN_AN_A
38C211776126,111,70,71323230.2N_AN_AN_A
39C211170119,117,58,59303028.4N_AN_AN_A
40C211473124,115,64,65282827.3N_AN_AN_A
41C211675123,118,68,69313122.7N_AN_AN_A
42C211574125,114,66,67292927.7N_AN_AN_A
43C29453119,85,24,25343438.5N_AN_AN_A
44C29352122,83,22,23272729.9N_AN_AN_A
45C4844482,81,924343173.0N_AN_AN_A
46C48545126,94,833737141.0N_AN_AN_A
47C3834393,85,12626122.0N_AN_AN_A
48H7535120N_AN_A1.83N_AN_AN_A
49H7636121N_AN_A1.64N_AN_AN_A
50H6027112N_AN_A1.25N_AN_AN_A
51H6127112N_AN_A1.25N_AN_AN_A
52H6228113N_AN_A1.25N_AN_AN_A
53H6328113N_AN_A1.25N_AN_AN_A
54H5625110N_AN_A1.29N_AN_AN_A
55H5725110N_AN_A1.29N_AN_AN_A
56H5424109N_AN_A1.26N_AN_AN_A
57H5524109N_AN_A1.26N_AN_AN_A
58H5223108N_AN_A1.26N_AN_AN_A
59H5323108N_AN_A1.26N_AN_AN_A
60H5022107N_AN_A1.26N_AN_AN_A
61H5122107N_AN_A1.26N_AN_AN_A
62H4821106N_AN_A1.26N_AN_AN_A
63H4921106N_AN_A1.26N_AN_AN_A
64H4620105N_AN_A1.26N_AN_AN_A
65H4720105N_AN_A1.26N_AN_AN_A
66H4419104N_AN_A1.26N_AN_AN_A
67H4519104N_AN_A1.26N_AN_AN_A
68H4218103N_AN_A1.26N_AN_AN_A
69H4318103N_AN_A1.26N_AN_AN_A
70H4017102N_AN_A1.3N_AN_AN_A
71H4117102N_AN_A1.3N_AN_AN_A
72H3816101N_AN_A1.26N_AN_AN_A
73H3916101N_AN_A1.26N_AN_AN_A
74H3615100N_AN_A1.29N_AN_AN_A
75H3715100N_AN_A1.29N_AN_AN_A
76H341499N_AN_A1.26N_AN_AN_A
77H351499N_AN_A1.26N_AN_AN_A
78H321398N_AN_A1.29N_AN_AN_A
79H331398N_AN_A1.29N_AN_AN_A
80H301297N_AN_A1.26N_AN_AN_A
81H311297N_AN_A1.26N_AN_AN_A
82H281196N_AN_A1.68N_AN_AN_A
83H291196N_AN_A1.68N_AN_AN_A
84H261095N_AN_A1.26N_AN_AN_A
85H271095N_AN_A1.26N_AN_AN_A
86H20792N_AN_A2.25N_AN_AN_A
87H21792N_AN_A2.25N_AN_AN_A
88H5387N_AN_A1.0115N_AN_AN_A
89H6387N_AN_A1.0115N_AN_AN_A
90H7387N_AN_A1.0115N_AN_AN_A
91H8388N_AN_A1.0115N_AN_AN_A
92H9388N_AN_A1.0115N_AN_AN_A
93H10388N_AN_A1.0115N_AN_AN_A
94H11489N_AN_A1.06N_AN_AN_A
95H12489N_AN_A1.06N_AN_AN_A
96H13489N_AN_A1.06N_AN_AN_A
97H2286N_AN_A0.86N_AN_AN_A
98H3286N_AN_A0.86N_AN_AN_A
99H4286N_AN_A0.86N_AN_AN_A
100H17691N_AN_A1.16N_AN_AN_A
101H18691N_AN_A1.16N_AN_AN_A
102H19691N_AN_A1.16N_AN_AN_A
103H14590N_AN_A1.26N_AN_AN_A
104H15590N_AN_A1.26N_AN_AN_A
105H16590N_AN_A1.26N_AN_AN_A
106H7434119N_AN_A3.99N_AN_AN_A
107H7939124N_AN_A1.47N_AN_AN_A
108H8040125N_AN_A1.4N_AN_AN_A
109H7838123N_AN_A1.44N_AN_AN_A
110H7737122N_AN_A1.45N_AN_AN_A
111H7233118N_AN_A1.235N_AN_AN_A
112H7333118N_AN_A1.485N_AN_AN_A
113H7032117N_AN_A1.125N_AN_AN_A
114H7132117N_AN_A1.375N_AN_AN_A
115H5826111N_AN_A1.405N_AN_AN_A
116H5926111N_AN_A1.655N_AN_AN_A
117H6429114N_AN_A1.345N_AN_AN_A
118H6529114N_AN_A1.595N_AN_AN_A
119H6831116N_AN_A1.275N_AN_AN_A
120H6931116N_AN_A1.525N_AN_AN_A
121H6630115N_AN_A1.345N_AN_AN_A
122H6730115N_AN_A1.595N_AN_AN_A
123H24994N_AN_A2.075N_AN_AN_A
124H25994N_AN_A2.325N_AN_AN_A
125H22893N_AN_A1.795N_AN_AN_A
126H23893N_AN_A2.045N_AN_AN_A
127H1183N_AN_A5.37N_AN_AN_A

Mass Spectra related

C12N14 Mass data:652.615831812
C13N14 Mass data:697.766799513
C12N15 Mass data:652.615831812
C13N15 Mass data:697.766799513

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 C6
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: