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

C27H48O — CID 170325811

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

(8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol (PubChem CID 170325811) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol.

Molecular Properties

• Compound Name: (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol
• PubChem CID: 170325811
• Molecular Formula: C27H48O
• Molecular Weight: 388.68 g/mol
• Exact Mass: 388.37
• IUPAC Name: (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol
• SMILES: CC(C)CCCC(C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C27H48O/c1-18(2)9-8-10-19(3)23-17-24(28)25-21-13-12-20-11-6-7-15-26(20,4)22(21)14-16-27(23,25)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21-,22+,23-,24+,25-,26+,27-/m1/s1
• InChIKey: PDTBKKANIMVLQJ-UUKVNVJRSA-N
• XLogP: 7.47
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.68
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol (CID 170325811) is (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol.

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

The canonical SMILES for (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol is CC(C)CCCC(C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is PDTBKKANIMVLQJ-UUKVNVJRSA-N. The full InChI is InChI=1S/C27H48O/c1-18(2)9-8-10-19(3)23-17-24(28)25-21-13-12-20-11-6-7-15-26(20,4)22(21)14-16-27(23,25)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21-,22+,23-,24+,25-,26+,27-/m1/s1.

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

(8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol has a molecular weight of 388.68 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol is sourced from PubChem (CID 170325811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).