(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

C26H42O2 — CID 143014798

About (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 143014798) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
• PubChem CID: 143014798
• Molecular Formula: C26H42O2
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.32
• IUPAC Name: (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
• SMILES: CC(C)CCCC[C@H]1CCC2C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C26H42O2/c1-17(2)7-5-6-8-18-9-10-21-24-22(12-14-25(18,21)3)26(4)13-11-20(27)15-19(26)16-23(24)28/h16-18,20-22,24,27H,5-15H2,1-4H3/t18-,20-,21?,22?,24?,25+,26-/m0/s1
• InChIKey: HZUZZGMASKMSOZ-OPOKUARNSA-N
• XLogP: 6.32
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?

The IUPAC name of (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (CID 143014798) is (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

What is the SMILES notation for (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?

The canonical SMILES for (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is CC(C)CCCC[C@H]1CCC2C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?

The InChIKey is HZUZZGMASKMSOZ-OPOKUARNSA-N. The full InChI is InChI=1S/C26H42O2/c1-17(2)7-5-6-8-18-9-10-21-24-22(12-14-25(18,21)3)26(4)13-11-20(27)15-19(26)16-23(24)28/h16-18,20-22,24,27H,5-15H2,1-4H3/t18-,20-,21?,22?,24?,25+,26-/m0/s1.

What are the key properties of (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?

(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 386.62 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 143014798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).