(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C23H34O2 — CID 165129155

About (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 165129155) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 165129155
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: C=CC12CC(=O)C3C(CCC4CCCCC43C)C1CC/C2=C(\C)OC
• InChI: InChI=1S/C23H34O2/c1-5-23-14-20(24)21-17(19(23)12-11-18(23)15(2)25-4)10-9-16-8-6-7-13-22(16,21)3/h5,16-17,19,21H,1,6-14H2,2-4H3/b18-15-
• InChIKey: VYIHBNRUPPSDKM-SDXDJHTJSA-N
• XLogP: 5.68
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 165129155) is (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The canonical SMILES for (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is C=CC12CC(=O)C3C(CCC4CCCCC43C)C1CC/C2=C(\C)OC.

What is the InChIKey of (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The InChIKey is VYIHBNRUPPSDKM-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H34O2/c1-5-23-14-20(24)21-17(19(23)12-11-18(23)15(2)25-4)10-9-16-8-6-7-13-22(16,21)3/h5,16-17,19,21H,1,6-14H2,2-4H3/b18-15-.

What are the key properties of (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 342.52 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 165129155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).