(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol

C30H46O3 — CID 42634672

IUPAC(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1ccccc1
InChIInChI=1S/C30H46O3/c1-28-16-13-21(31)18-25(28)26(32)19-22-23-11-12-27(29(23,2)17-14-24(22)28)30(3,33)15-7-10-20-8-5-4-6-9-20/h4-6,8-9,21-27,31-33H,7,10-19H2,1-3H3/t21-,22-,23-,24-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKeyWKFQLBHEUQAPTL-DVZWKXOYSA-N
MW454.70 g/mol
LogP5.75
Rot. Bonds5

About (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol

(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol (PubChem CID 42634672) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol.

Molecular Properties

Compound Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol
PubChem CID42634672
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1ccccc1
InChIInChI=1S/C30H46O3/c1-28-16-13-21(31)18-25(28)26(32)19-22-23-11-12-27(29(23,2)17-14-24(22)28)30(3,33)15-7-10-20-8-5-4-6-9-20/h4-6,8-9,21-27,31-33H,7,10-19H2,1-3H3/t21-,22-,23-,24-,25+,26-,27-,28+,29-,30-/m0/s1
InChIKeyWKFQLBHEUQAPTL-DVZWKXOYSA-N
XLogP5.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol?
The IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol (CID 42634672) is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol.
What is the SMILES notation for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol?
The canonical SMILES for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol is C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCc1ccccc1.
What is the InChIKey of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol?
The InChIKey is WKFQLBHEUQAPTL-DVZWKXOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-28-16-13-21(31)18-25(28)26(32)19-22-23-11-12-27(29(23,2)17-14-24(22)28)30(3,33)15-7-10-20-8-5-4-6-9-20/h4-6,8-9,21-27,31-33H,7,10-19H2,1-3H3/t21-,22-,23-,24-,25+,26-,27-,28+,29-,30-/m0/s1.
What are the key properties of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol?
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol has a molecular weight of 454.70 g/mol, XLogP of 5.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-phenylpentan-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-diol is sourced from PubChem (CID 42634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).