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

C27H48O6 — CID 3082572

IUPAC(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESC[C@H](CC[C@H](O)C(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25+,26?,27-/m1/s1
InChIKeyBUVRTWKYVCCTJS-TXXXLBLZSA-N
MW468.68 g/mol
LogP2.47
Rot. Bonds6

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

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 3082572) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID3082572
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESC[C@H](CC[C@H](O)C(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25+,26?,27-/m1/s1
InChIKeyBUVRTWKYVCCTJS-TXXXLBLZSA-N
XLogP2.47
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 102093848
(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 99573417
(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 163039749
(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-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]phenanthrene-3,7,12-triol
CID 5284263
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-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]phenanthrene-3,7,12-triol
CID 5284206
(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-17-[(2S)-6-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]phenanthrene-3,7,12-triol
CID 124914763
(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-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]phenanthrene-3,7,12-triol
CID 54129511
(3R,5S,10S,12S,13R)-17-[(2R,5R)-5,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 24883511
(3R,5R,7R,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 45040214
(3R,5S,8R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91068348
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 3082572) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is C[C@H](CC[C@H](O)C(C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is BUVRTWKYVCCTJS-TXXXLBLZSA-N. The full InChI is InChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,25+,26?,27-/m1/s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 468.68 g/mol, XLogP of 2.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 3082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).