Standard Compound Records

Database Entry: cq_04081

2D-Structure

3D-Structure

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Basic Information

Name:Digitoxin
Synonyms:Digitoxin;71-63-6;C06955;4-[(3R,5R,8R,9R,10S,13S,14R,17R)-3-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one;4-[(3R,5R,8R,9R,10S,13S,14R,17R)-3-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Molecular Weight:764.93906
Formula:C41H64O13
CAS:71-63-6
Isomeric SMILES:C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
Canonical SMILES:CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
InChI:InChI=1/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Experimental Water Solubility:3.9 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.85 [SANGSTER (1993)]
Predicted LogP(octanol-water):2.33 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06955
PubChem SID:9170
PubChem CID:441207
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O755299,1095252N_AN_AN_AN_A
2C3997675,89,73,48333396.8N_AN_AN_A
3C2896699,103,28,29171738.5N_AN_AN_A
4O735099,1075050N_AN_AN_AN_A
5C31038089,111,67,52303066.6N_AN_AN_A
6C31078473,111,82,56212168.3N_AN_AN_A
7C311188103,107,77,60373788.6N_AN_AN_A
8O7754111,1015454N_AN_AN_AN_A
9C31017877,74,90,50353597.4N_AN_AN_A
10O7451101,1085151N_AN_AN_AN_A
11C29067101,104,30,31181838.5N_AN_AN_A
12C31088574,110,83,57222268.3N_AN_AN_A
13C31048190,110,68,53313166.6N_AN_AN_A
14C311087108,104,76,59383888.6N_AN_AN_A
15O7653110,1005353N_AN_AN_AN_A
16C31007776,88,72,49343497.4N_AN_AN_A
17C28865100,102,26,27161638.2N_AN_AN_A
18O7249100,1064949N_AN_AN_AN_A
19C31027988,105,66,51292968.5N_AN_AN_A
20C31068372,105,81,55202070.2N_AN_AN_A
21C310582102,106,69,54363683.9N_AN_AN_A
22O6744103,24343N_AN_AN_AN_A
23O6845104,34444N_AN_AN_AN_A
24O6946105,44646N_AN_AN_AN_A
25O6643102,14242N_AN_AN_AN_A
26C18158106,7,8,91116.9N_AN_AN_A
27C18360108,13,14,153317.2N_AN_AN_A
28C18259107,10,11,122217.2N_AN_AN_A
29C31098675,87,98,58252574.7N_AN_AN_A
30C28764109,96,24,258829.0N_AN_AN_A
31C29875109,113,46,47151535.2N_AN_AN_A
32C2967387,118,42,43111132.8N_AN_AN_A
33C31139098,118,92,62242441.8N_AN_AN_A
34C41189596,113,115,85393937.0N_AN_AN_A
35C29269113,93,34,356629.2N_AN_AN_A
36C2937092,114,36,377725.8N_AN_AN_A
37C311592118,114,94,64272746.4N_AN_AN_A
38C31149193,115,116,63282841.8N_AN_AN_A
39C29471115,97,38,399921.1N_AN_AN_A
40C2977494,117,44,45121234.1N_AN_AN_A
41C411693114,117,95,70414185.5N_AN_AN_A
42C41179497,116,112,84404050.2N_AN_AN_A
43C29572116,91,40,41131333.0N_AN_AN_A
44C311289117,91,80,61262651.0N_AN_AN_A
45C2916895,112,32,33101026.6N_AN_AN_A
46C48057112,78,862323175.0N_AN_AN_A
47C3785580,79,61414117.0N_AN_AN_A
48C2866380,71,22,23191973.6N_AN_AN_A
49C4795678,71,653232179.5N_AN_AN_A
50O714886,794848N_AN_AN_AN_A
51C18562118,19,20,214416.1N_AN_AN_A
52H6239113N_AN_A1.41N_AN_AN_A
53H6441115N_AN_A1.4N_AN_AN_A
54H6340114N_AN_A1.49N_AN_AN_A
55O7047116,54747N_AN_AN_AN_A
56C18461117,16,17,185510.1N_AN_AN_A
57O6542794545N_AN_AN_AN_A
58H482599N_AN_A4.95N_AN_AN_A
59H281589N_AN_A1.755N_AN_AN_A
60H291589N_AN_A2.005N_AN_AN_A
61H5229103N_AN_A3.65N_AN_AN_A
62H5633107N_AN_A4.09N_AN_AN_A
63H6037111N_AN_A3.02N_AN_AN_A
64H5027101N_AN_A4.95N_AN_AN_A
65H301690N_AN_A1.755N_AN_AN_A
66H311690N_AN_A2.005N_AN_AN_A
67H5734108N_AN_A4.09N_AN_AN_A
68H5330104N_AN_A3.65N_AN_AN_A
69H5936110N_AN_A3.02N_AN_AN_A
70H4926100N_AN_A4.95N_AN_AN_A
71H261488N_AN_A1.755N_AN_AN_A
72H271488N_AN_A2.005N_AN_AN_A
73H5128102N_AN_A3.41N_AN_AN_A
74H5532106N_AN_A3.85N_AN_AN_A
75H5431105N_AN_A3.4N_AN_AN_A
76H7781N_AN_A1.21N_AN_AN_A
77H8781N_AN_A1.21N_AN_AN_A
78H9781N_AN_A1.21N_AN_AN_A
79H13983N_AN_A1.21N_AN_AN_A
80H14983N_AN_A1.21N_AN_AN_A
81H15983N_AN_A1.21N_AN_AN_A
82H10882N_AN_A1.21N_AN_AN_A
83H11882N_AN_A1.21N_AN_AN_A
84H12882N_AN_A1.21N_AN_AN_A
85H5835109N_AN_A2.79N_AN_AN_A
86H241387N_AN_A1.445N_AN_AN_A
87H251387N_AN_A1.695N_AN_AN_A
88H462498N_AN_A1.405N_AN_AN_A
89H472498N_AN_A1.655N_AN_AN_A
90H422296N_AN_A1.235N_AN_AN_A
91H432296N_AN_A1.485N_AN_AN_A
92H341892N_AN_A1.275N_AN_AN_A
93H351892N_AN_A1.525N_AN_AN_A
94H361993N_AN_A1.275N_AN_AN_A
95H371993N_AN_A1.525N_AN_AN_A
96H382094N_AN_A1.275N_AN_AN_A
97H392094N_AN_A1.525N_AN_AN_A
98H442397N_AN_A1.235N_AN_AN_A
99H452397N_AN_A1.485N_AN_AN_A
100H402195N_AN_A1.495N_AN_AN_A
101H412195N_AN_A1.745N_AN_AN_A
102H6138112N_AN_A2.17N_AN_AN_A
103H321791N_AN_A1.385N_AN_AN_A
104H331791N_AN_A1.635N_AN_AN_A
105H221286N_AN_A4.92N_AN_AN_A
106H231286N_AN_A4.92N_AN_AN_A
107H191185N_AN_A1.16N_AN_AN_A
108H201185N_AN_A1.16N_AN_AN_A
109H211185N_AN_A1.16N_AN_AN_A
110H161084N_AN_A1.16N_AN_AN_A
111H171084N_AN_A1.16N_AN_AN_A
112H181084N_AN_A1.16N_AN_AN_A
113H2267N_AN_A4.81N_AN_AN_A
114H3368N_AN_A4.81N_AN_AN_A
115H4469N_AN_A4.81N_AN_AN_A
116H1166N_AN_A4.81N_AN_AN_A
117H6678N_AN_A5.93N_AN_AN_A
118H5570N_AN_A4.64N_AN_AN_A

Mass Spectra related

C12N14 Mass data:764.434692142
C13N14 Mass data:805.572240492
C12N15 Mass data:764.434692142
C13N15 Mass data:805.572240492

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug