(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one

C35H56O12 — CID 11082906

IUPAC(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
SMILESCO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@@H]5CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O
InChIInChI=1S/C35H56O12/c1-16(21-14-31(3,44-6)33(5,42)29(46-21)47-28-27(41)26(40)25(39)22(15-36)45-28)35(43)10-8-19-18-12-24(38)34-13-17(34)11-23(37)32(34,4)20(18)7-9-30(19,35)2/h16-22,24-29,36,38-43H,7-15H2,1-6H3/t16-,17+,18+,19+,20+,21-,22-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35+/m1/s1
InChIKeyWFEKSECTGHHFOF-WQNPXMIVSA-N
MW668.82 g/mol
LogP0.63
Rot. Bonds6

About (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one

(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one (PubChem CID 11082906) has the molecular formula C35H56O12 and a molecular weight of 668.82 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
PubChem CID11082906
Molecular FormulaC35H56O12
Molecular Weight668.82 g/mol
Exact Mass668.38
IUPAC Name(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one
SMILESCO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@@H]5CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O
InChIInChI=1S/C35H56O12/c1-16(21-14-31(3,44-6)33(5,42)29(46-21)47-28-27(41)26(40)25(39)22(15-36)45-28)35(43)10-8-19-18-12-24(38)34-13-17(34)11-23(37)32(34,4)20(18)7-9-30(19,35)2/h16-22,24-29,36,38-43H,7-15H2,1-6H3/t16-,17+,18+,19+,20+,21-,22-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35+/m1/s1
InChIKeyWFEKSECTGHHFOF-WQNPXMIVSA-N
XLogP0.63
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 50.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-1-one
CID 101095333
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 51033399
(4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102341648
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
CID 101231933
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 101427411
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,6R,7S,9S,12S,13R,14R,16S,18R,19R)-19-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxahexacyclo[10.8.0.02,9.04,8.013,18.016,18]icosan-14-yl]oxy]-6-methyloxane-3,4,5-triol
CID 25082646
(2S,3R,4S,5S,6S)-2-[[(1R,2R,4S,6R)-4-[(1R)-1-[(1S,3S,8S,9R,10S,13R,14S,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163008198
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 101423798
(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 66560893
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 163009328
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one?
The IUPAC name of (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one (CID 11082906) is (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one.
What is the SMILES notation for (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one?
The canonical SMILES for (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one is CO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@]56C[C@@H]5CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O.
What is the InChIKey of (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one?
The InChIKey is WFEKSECTGHHFOF-WQNPXMIVSA-N. The full InChI is InChI=1S/C35H56O12/c1-16(21-14-31(3,44-6)33(5,42)29(46-21)47-28-27(41)26(40)25(39)22(15-36)45-28)35(43)10-8-19-18-12-24(38)34-13-17(34)11-23(37)32(34,4)20(18)7-9-30(19,35)2/h16-22,24-29,36,38-43H,7-15H2,1-6H3/t16-,17+,18+,19+,20+,21-,22-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one?
(1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one has a molecular weight of 668.82 g/mol, XLogP of 0.63, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,10S,11S,14S,15S)-8,14-dihydroxy-14-[(1R)-1-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,5-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-3-one is sourced from PubChem (CID 11082906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).