10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H40O — CID 72651548

About 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 72651548) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 72651548
• Molecular Formula: C27H40O
• Molecular Weight: 380.62 g/mol
• Exact Mass: 380.31
• IUPAC Name: 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(C)C=CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3=CCC12C
• InChI: InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6-7,9,14,19,21-24,28H,1,8,10-13,15-17H2,2-5H3
• InChIKey: RNZVCADRRUMYSO-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 72651548) is 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(C)C=CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3=CCC12C.

What is the InChIKey of 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is RNZVCADRRUMYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6-7,9,14,19,21-24,28H,1,8,10-13,15-17H2,2-5H3.

What are the key properties of 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 380.62 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(6-methylhepta-4,6-dien-2-yl)-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 72651548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).