(3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H46O2 — CID 167490668

About (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167490668) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 167490668
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]12CCC3C(CC=C4C[C@@H](O)CCC43C)C1CCC2CCC[C@@H](O)C(C)C
• InChI: InChI=1S/C27H46O2/c1-5-27-16-14-23-22(11-9-20-17-21(28)13-15-26(20,23)4)24(27)12-10-19(27)7-6-8-25(29)18(2)3/h9,18-19,21-25,28-29H,5-8,10-17H2,1-4H3/t19?,21-,22?,23?,24?,25+,26?,27+/m0/s1
• InChIKey: SIVWBUCIIZZVJL-CIFLUAALSA-N
• XLogP: 6.50
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167490668) is (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]12CCC3C(CC=C4C[C@@H](O)CCC43C)C1CCC2CCC[C@@H](O)C(C)C.

What is the InChIKey of (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is SIVWBUCIIZZVJL-CIFLUAALSA-N. The full InChI is InChI=1S/C27H46O2/c1-5-27-16-14-23-22(11-9-20-17-21(28)13-15-26(20,23)4)24(27)12-10-19(27)7-6-8-25(29)18(2)3/h9,18-19,21-25,28-29H,5-8,10-17H2,1-4H3/t19?,21-,22?,23?,24?,25+,26?,27+/m0/s1.

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

(3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 402.66 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13R)-13-ethyl-17-[(4R)-4-hydroxy-5-methylhexyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).