(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol

C27H48O4 — CID 11328044

IUPAC(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol
SMILESC[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyCKPNTBXMSQRBPI-CDURDCMSSA-N
MW436.68 g/mol
LogP4.38
Rot. Bonds6

About (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol

(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol (PubChem CID 11328044) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol
PubChem CID11328044
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol
SMILESC[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyCKPNTBXMSQRBPI-CDURDCMSSA-N
XLogP4.38
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.68
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol 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

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-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]phenanthren-3-ol
CID 170101122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-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]phenanthren-3-ol
CID 135212131
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-[2-[(3R)-4-hydroxy-3-methylbutyl]-1,3-dioxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 59052578
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(3S,5S,8R,9S,10S,13S,14S,16S,17S)-17-[(1S)-1-hydroxyethyl]-16-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163486005
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230763
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-fluoro-3-hydroxy-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]phenanthren-3-ol
CID 13051560
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-6-chloro-3-hydroxy-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]phenanthren-3-ol
CID 13051562
(2R,3R,6R)-2,3-dihydroxy-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 22833587

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol?
The IUPAC name of (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol (CID 11328044) is (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol is C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol?
The InChIKey is CKPNTBXMSQRBPI-CDURDCMSSA-N. The full InChI is InChI=1S/C27H48O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol?
(3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol has a molecular weight of 436.68 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,16S,17R)-17-[(2S,3S,6S)-3,7-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-3,16-diol is sourced from PubChem (CID 11328044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).