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

C37H51NO2 — CID 3819246

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) 2-cyano-3-phenylprop-2-enoate

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-cyano-3-phenylprop-2-enoate (PubChem CID 3819246) has the molecular formula C37H51NO2 and a molecular weight of 541.82 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) 2-cyano-3-phenylprop-2-enoate.

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) 2-cyano-3-phenylprop-2-enoate
• PubChem CID: 3819246
• Molecular Formula: C37H51NO2
• Molecular Weight: 541.82 g/mol
• Exact Mass: 541.39
• 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) 2-cyano-3-phenylprop-2-enoate
• SMILES: CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C(C#N)=Cc5ccccc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C37H51NO2/c1-4-5-6-7-8-12-15-29-17-19-33-32-18-16-30-25-31(20-22-37(30,3)34(32)21-23-36(29,33)2)40-35(39)28(26-38)24-27-13-10-9-11-14-27/h9-11,13-14,16,24,29,31-34H,4-8,12,15,17-23,25H2,1-3H3
• InChIKey: CWOBSKPBJXGYKF-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.82
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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) 2-cyano-3-phenylprop-2-enoate?

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) 2-cyano-3-phenylprop-2-enoate (CID 3819246) 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) 2-cyano-3-phenylprop-2-enoate.

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) 2-cyano-3-phenylprop-2-enoate?

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) 2-cyano-3-phenylprop-2-enoate is CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C(C#N)=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) 2-cyano-3-phenylprop-2-enoate?

The InChIKey is CWOBSKPBJXGYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO2/c1-4-5-6-7-8-12-15-29-17-19-33-32-18-16-30-25-31(20-22-37(30,3)34(32)21-23-36(29,33)2)40-35(39)28(26-38)24-27-13-10-9-11-14-27/h9-11,13-14,16,24,29,31-34H,4-8,12,15,17-23,25H2,1-3H3.

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) 2-cyano-3-phenylprop-2-enoate?

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-cyano-3-phenylprop-2-enoate has a molecular weight of 541.82 g/mol, XLogP of 9.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 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) 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 3819246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).