(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H44O2 — CID 170098332

About (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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: (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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: 170098332
• Molecular Formula: C29H44O2
• Molecular Weight: 424.67 g/mol
• Exact Mass: 424.33
• IUPAC Name: (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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: C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(CC(O)CCc3ccccc3)CCC12
• InChI: InChI=1S/C29H44O2/c1-28-16-14-24(31)19-21(28)9-12-25-26-13-10-22(29(26,2)17-15-27(25)28)18-23(30)11-8-20-6-4-3-5-7-20/h3-7,21-27,30-31H,8-19H2,1-2H3/t21?,22?,23?,24?,25?,26?,27?,28-,29+/m0/s1
• InChIKey: JODUMNRHXQFVPV-DZCZYZLYSA-N
• XLogP: 6.39
• 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	424.67
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332) is (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 C[C@]12CCC(O)CC1CCC1C2CC[C@]2(C)C(CC(O)CCc3ccccc3)CCC12.

What is the InChIKey of (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 JODUMNRHXQFVPV-DZCZYZLYSA-N. The full InChI is InChI=1S/C29H44O2/c1-28-16-14-24(31)19-21(28)9-12-25-26-13-10-22(29(26,2)17-15-27(25)28)18-23(30)11-8-20-6-4-3-5-7-20/h3-7,21-27,30-31H,8-19H2,1-2H3/t21?,22?,23?,24?,25?,26?,27?,28-,29+/m0/s1.

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

(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 424.67 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-17-(2-hydroxy-4-phenylbutyl)-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 170098332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).