(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate

C38H54O2 — CID 3276185

About (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate (PubChem CID 3276185) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate
• PubChem CID: 3276185
• Molecular Formula: C38H54O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.41
• IUPAC Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate
• SMILES: CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C=CC=Cc5ccccc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H54O2/c1-4-5-6-7-8-12-18-30-21-23-34-33-22-20-31-28-32(24-26-38(31,3)35(33)25-27-37(30,34)2)40-36(39)19-14-13-17-29-15-10-9-11-16-29/h9-11,13-17,19-20,30,32-35H,4-8,12,18,21-28H2,1-3H3
• InChIKey: KOQKZYGTCJWVOR-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate?

The IUPAC name of (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate (CID 3276185) is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate.

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

The canonical SMILES for (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate is CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C=CC=Cc5ccccc5)CCC4(C)C3CCC12C.

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

The InChIKey is KOQKZYGTCJWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O2/c1-4-5-6-7-8-12-18-30-21-23-34-33-22-20-31-28-32(24-26-38(31,3)35(33)25-27-37(30,34)2)40-36(39)19-14-13-17-29-15-10-9-11-16-29/h9-11,13-17,19-20,30,32-35H,4-8,12,18,21-28H2,1-3H3.

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

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate has a molecular weight of 542.85 g/mol, XLogP of 10.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 3276185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).