(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol

C41H60O5 — CID 10508265

IUPAC(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol
SMILESC[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@H]4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H60O5/c1-27(24-42)12-11-13-28(2)36-38(43)39(44)37-32-23-35(46-26-30-16-9-6-10-17-30)34-22-31(45-25-29-14-7-5-8-15-29)18-20-40(34,3)33(32)19-21-41(36,37)4/h5-10,14-17,27-28,31-39,42-44H,11-13,18-26H2,1-4H3/t27-,28-,31+,32-,33+,34-,35-,36+,37-,38-,39-,40-,41-/m1/s1
InChIKeyOVCRBZBXJSNRPE-XEAHKQTDSA-N
MW632.93 g/mol
LogP7.80
Rot. Bonds12

About (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol

(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol (PubChem CID 10508265) has the molecular formula C41H60O5 and a molecular weight of 632.93 g/mol. Its IUPAC name is (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol.

Molecular Properties

Compound Name(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol
PubChem CID10508265
Molecular FormulaC41H60O5
Molecular Weight632.93 g/mol
Exact Mass632.44
IUPAC Name(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol
SMILESC[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@H]4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H60O5/c1-27(24-42)12-11-13-28(2)36-38(43)39(44)37-32-23-35(46-26-30-16-9-6-10-17-30)34-22-31(45-25-29-14-7-5-8-15-29)18-20-40(34,3)33(32)19-21-41(36,37)4/h5-10,14-17,27-28,31-39,42-44H,11-13,18-26H2,1-4H3/t27-,28-,31+,32-,33+,34-,35-,36+,37-,38-,39-,40-,41-/m1/s1
InChIKeyOVCRBZBXJSNRPE-XEAHKQTDSA-N
XLogP7.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol with MolForge

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Related Compounds

4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-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-yl]oxymethyl]aniline
CID 150524056
(3S,5R,6R,8R,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CID 163045927
(3R,5S,8S,9S,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 11167846
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-acetyloxy-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutyl] acetate
CID 44596430
17-(6,7-dihydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
CID 162967991
benzyl N-[(2R,6R)-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]-N-methylcarbamate
CID 118617401
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
CID 10552244
[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 162853196
2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175647484

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol?
The IUPAC name of (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol (CID 10508265) is (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol.
What is the SMILES notation for (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol?
The canonical SMILES for (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol is C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](OCc4ccccc4)[C@H]4C[C@@H](OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol?
The InChIKey is OVCRBZBXJSNRPE-XEAHKQTDSA-N. The full InChI is InChI=1S/C41H60O5/c1-27(24-42)12-11-13-28(2)36-38(43)39(44)37-32-23-35(46-26-30-16-9-6-10-17-30)34-22-31(45-25-29-14-7-5-8-15-29)18-20-40(34,3)33(32)19-21-41(36,37)4/h5-10,14-17,27-28,31-39,42-44H,11-13,18-26H2,1-4H3/t27-,28-,31+,32-,33+,34-,35-,36+,37-,38-,39-,40-,41-/m1/s1.
What are the key properties of (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol?
(3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol has a molecular weight of 632.93 g/mol, XLogP of 7.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3,6-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-15,16-diol is sourced from PubChem (CID 10508265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).