(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol

C28H50O2 — CID 141185542

About (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol

(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol (PubChem CID 141185542) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol
• PubChem CID: 141185542
• Molecular Formula: C28H50O2
• Molecular Weight: 418.71 g/mol
• Exact Mass: 418.38
• IUPAC Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol
• SMILES: CC(CO)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H50O2/c1-18(20(3)17-29)6-7-19(2)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h18-26,29-30H,6-17H2,1-5H3/t18-,19+,20?,21?,22?,23-,24+,25-,26-,27-,28+/m0/s1
• InChIKey: HQEXMTCDEIRAEF-JVEYTMPXSA-N
• XLogP: 6.69
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol?

The IUPAC name of (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol (CID 141185542) is (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol.

What is the SMILES notation for (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol?

The canonical SMILES for (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol is CC(CO)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol?

The InChIKey is HQEXMTCDEIRAEF-JVEYTMPXSA-N. The full InChI is InChI=1S/C28H50O2/c1-18(20(3)17-29)6-7-19(2)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h18-26,29-30H,6-17H2,1-5H3/t18-,19+,20?,21?,22?,23-,24+,25-,26-,27-,28+/m0/s1.

What are the key properties of (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol?

(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-7-hydroxy-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]phenanthren-3-ol is sourced from PubChem (CID 141185542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).