17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

C29H48O2 — CID 145304657

About 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 145304657) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 145304657
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: CC(C)(C)CCCCC1CCC2C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C
• InChI: InChI=1S/C29H48O2/c1-26(2,3)17-9-8-10-19-11-12-21-23-14-13-20-22(15-16-24(30)27(20,4)5)29(23,7)25(31)18-28(19,21)6/h13,19,21-24,30H,8-12,14-18H2,1-7H3
• InChIKey: KXXGKAOEZOPVTJ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 145304657) is 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

What is the SMILES notation for 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The canonical SMILES for 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is CC(C)(C)CCCCC1CCC2C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C.

What is the InChIKey of 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

The InChIKey is KXXGKAOEZOPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-26(2,3)17-9-8-10-19-11-12-21-23-14-13-20-22(15-16-24(30)27(20,4)5)29(23,7)25(31)18-28(19,21)6/h13,19,21-24,30H,8-12,14-18H2,1-7H3.

What are the key properties of 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?

17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 428.70 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,5-dimethylhexyl)-3-hydroxy-4,4,9,13-tetramethyl-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 145304657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).