Standard Compound Records

Database Entry: cq_09301

2D-Structure

3D-Structure

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Basic Information

Name:Epidihydrocholesterin;Epicholestanol
Synonyms:Epidihydrocholesterin;Epicholestanol;(3-alpha,5-alpha)-Cholestan-3-ol;(3alpha,5alpha)-Cholestan-3-ol;1380-69-4;3alpha-Hydroxy-5alpha-cholestane;5-alpha-Cholestan-3-alpha-ol;516-95-0;5alpha-Cholestan-3alpha-ol;Cholestan-3-alpha-ol;Cholestan-3-ol, (3-alpha,5-alpha)- (9CI);Cholestan-3-ol, (3alpha,5alpha)-;Cholestan-3alpha-ol;EINECS 208-228-4;Epidehydrocholesterin;Epidihydrocholesterin [JAN];Presteron;alpha-Cholestanol (7CI);epi-Cholestanol;(3R,5R,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;HMDB00908;
Molecular Weight:388.66942
Formula:C27H48O
CAS:1380-69-4;516-95-0
Isomeric SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
Canonical SMILES:CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI:InChI=1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:8.78e-08 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.5e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.02 [Predicted by ALOGPS]; 9.5 [Predicted by PubChem via XLOGP]; 8.82 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C12978
PubChem SID:208138
PubChem CID:66066
ChemIDplus:000516950
CHEBI:
HMDB:|HMDB00908|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_alpha_cholestan_3_beta_ol|

NMR related

MMCD Experimental_NMR: expnmr_00564 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00908||

HMDB_PREDICTED_HNMR: HMDB00908 ||

HMDB_PREDICTED_CNMR: HMDB00908 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2644056,75,35,36151532.5N_AN_AN_A
2C2563264,67,19,20131330.9N_AN_AN_A
3C3674356,66,49,41212171.4N_AN_AN_A
4C2664267,70,39,40171737.1N_AN_AN_A
5C3704666,59,75,44202041.5N_AN_AN_A
6C2593570,60,25,269928.9N_AN_AN_A
7C2603659,71,27,28101032.0N_AN_AN_A
8C3714760,74,73,45222235.6N_AN_AN_A
9C3745071,75,63,48252552.6N_AN_AN_A
10C4755164,70,74,53262636.7N_AN_AN_A
11C2633974,65,33,34141420.7N_AN_AN_A
12C2654163,76,37,38161640.2N_AN_AN_A
13C4765265,73,72,54272746.2N_AN_AN_A
14C3734971,76,62,47242456.6N_AN_AN_A
15C2623873,61,31,32121224.2N_AN_AN_A
16C2613762,72,29,30111128.3N_AN_AN_A
17C3724876,61,69,46232356.3N_AN_AN_A
18C1543076,14,15,165516.2N_AN_AN_A
19C1532975,11,12,134416.1N_AN_AN_A
20C3694572,52,58,43191935.8N_AN_AN_A
21C1522869,8,9,103319.4N_AN_AN_A
22C2583469,55,23,248836.1N_AN_AN_A
23C2553158,57,17,186624.6N_AN_AN_A
24C2573355,68,21,227739.9N_AN_AN_A
25C3684457,50,51,42181828.1N_AN_AN_A
26C1502768,2,3,41123.2N_AN_AN_A
27C1512768,5,6,72123.2N_AN_AN_A
28H462372N_AN_A1.47N_AN_AN_A
29H432069N_AN_A1.64N_AN_AN_A
30H442170N_AN_A1.41N_AN_AN_A
31O492667,12828N_AN_AN_AN_A
32H452271N_AN_A1.41N_AN_AN_A
33H482574N_AN_A1.4N_AN_AN_A
34H472473N_AN_A1.4N_AN_AN_A
35H351564N_AN_A1.235N_AN_AN_A
36H361564N_AN_A1.485N_AN_AN_A
37H19756N_AN_A1.465N_AN_AN_A
38H20756N_AN_A1.715N_AN_AN_A
39H411867N_AN_A3.17N_AN_AN_A
40H391766N_AN_A1.425N_AN_AN_A
41H401766N_AN_A1.675N_AN_AN_A
42H251059N_AN_A1.275N_AN_AN_A
43H261059N_AN_A1.525N_AN_AN_A
44H271160N_AN_A1.275N_AN_AN_A
45H281160N_AN_A1.525N_AN_AN_A
46H331463N_AN_A1.275N_AN_AN_A
47H341463N_AN_A1.525N_AN_AN_A
48H371665N_AN_A1.235N_AN_AN_A
49H381665N_AN_A1.485N_AN_AN_A
50H311362N_AN_A1.345N_AN_AN_A
51H321362N_AN_A1.595N_AN_AN_A
52H291261N_AN_A1.345N_AN_AN_A
53H301261N_AN_A1.595N_AN_AN_A
54H14554N_AN_A1.16N_AN_AN_A
55H15554N_AN_A1.16N_AN_AN_A
56H16554N_AN_A1.16N_AN_AN_A
57H11453N_AN_A1.16N_AN_AN_A
58H12453N_AN_A1.16N_AN_AN_A
59H13453N_AN_A1.16N_AN_AN_A
60H8352N_AN_A1.06N_AN_AN_A
61H9352N_AN_A1.06N_AN_AN_A
62H10352N_AN_A1.06N_AN_AN_A
63H23958N_AN_A1.25N_AN_AN_A
64H24958N_AN_A1.25N_AN_AN_A
65H17655N_AN_A1.29N_AN_AN_A
66H18655N_AN_A1.29N_AN_AN_A
67H21857N_AN_A1.25N_AN_AN_A
68H22857N_AN_A1.25N_AN_AN_A
69H421968N_AN_A1.83N_AN_AN_A
70H2250N_AN_A1.0115N_AN_AN_A
71H3250N_AN_A1.0115N_AN_AN_A
72H4250N_AN_A1.0115N_AN_AN_A
73H5251N_AN_A1.0115N_AN_AN_A
74H6251N_AN_A1.0115N_AN_AN_A
75H7251N_AN_A1.0115N_AN_AN_A
76H1149N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:388.370516163
C13N14 Mass data:415.461096784
C12N15 Mass data:388.370516163
C13N15 Mass data:415.461096784

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 D5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_10733||cq_10696||cq_10923|
Comments: drug