(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C29H52O2 — CID 154030832

About (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 154030832) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 154030832
• Molecular Formula: C29H52O2
• Molecular Weight: 432.73 g/mol
• Exact Mass: 432.40
• IUPAC Name: (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CCC4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H52O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h19-25,30-31H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26+,27?,28-,29-/m1/s1
• InChIKey: VCKGFMZZUCDSCY-HLDQSMODSA-N
• XLogP: 7.22
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.73
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 154030832) is (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CCC4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is VCKGFMZZUCDSCY-HLDQSMODSA-N. The full InChI is InChI=1S/C29H52O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h19-25,30-31H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26+,27?,28-,29-/m1/s1.

What are the key properties of (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 432.73 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 154030832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).