10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C30H48O — CID 162884427

About 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 162884427) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 162884427
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(C)(C)CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)CC1CC3
• InChI: InChI=1S/C30H48O/c1-20(2)27(4,5)15-11-21(3)24-13-17-30(8)26-10-9-22-19-23(31)12-16-28(22,6)25(26)14-18-29(24,30)7/h21-22,24H,1,9-19H2,2-8H3
• InChIKey: KBWMLVRBEBCIPS-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 162884427) is 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C=C(C)C(C)(C)CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)CC1CC3.

What is the InChIKey of 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is KBWMLVRBEBCIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O/c1-20(2)27(4,5)15-11-21(3)24-13-17-30(8)26-10-9-22-19-23(31)12-16-28(22,6)25(26)14-18-29(24,30)7/h21-22,24H,1,9-19H2,2-8H3.

What are the key properties of 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 424.71 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13,14-trimethyl-17-(5,5,6-trimethylhept-6-en-2-yl)-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162884427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).