10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane

C27H48O — CID 178166071

About 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane

10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane (PubChem CID 178166071) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
• PubChem CID: 178166071
• Molecular Formula: C27H48O
• Molecular Weight: 388.68 g/mol
• Exact Mass: 388.37
• IUPAC Name: 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
• SMILES: C.CC(C)CCCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H44O.CH4/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;/h9,18-19,21-24,27H,5-8,10-17H2,1-4H3;1H4
• InChIKey: HKYGALODFPXAKV-UHFFFAOYSA-N
• XLogP: 7.78
• 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	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane?

The IUPAC name of 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane (CID 178166071) is 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane.

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

The canonical SMILES for 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane is C.CC(C)CCCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

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

The InChIKey is HKYGALODFPXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O.CH4/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;/h9,18-19,21-24,27H,5-8,10-17H2,1-4H3;1H4.

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

10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane has a molecular weight of 388.68 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane is sourced from PubChem (CID 178166071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).