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

C32H54O2 — CID 20657182

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

(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate (PubChem CID 20657182) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate
• PubChem CID: 20657182
• Molecular Formula: C32H54O2
• Molecular Weight: 470.78 g/mol
• Exact Mass: 470.41
• IUPAC Name: (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate
• SMILES: CCCCCCC(C)C1CCC2C3CC=C4CC(OC(=O)C(C)CC)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H54O2/c1-7-9-10-11-12-23(4)27-15-16-28-26-14-13-24-21-25(34-30(33)22(3)8-2)17-19-31(24,5)29(26)18-20-32(27,28)6/h13,22-23,25-29H,7-12,14-21H2,1-6H3
• InChIKey: YCXUTGLIXOURKU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.78
LogP ≤ 5	9.13
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'}

Frequently Asked Questions

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

The IUPAC name of (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate (CID 20657182) is (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate.

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

The canonical SMILES for (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate is CCCCCCC(C)C1CCC2C3CC=C4CC(OC(=O)C(C)CC)CCC4(C)C3CCC12C.

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

The InChIKey is YCXUTGLIXOURKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O2/c1-7-9-10-11-12-23(4)27-15-16-28-26-14-13-24-21-25(34-30(33)22(3)8-2)17-19-31(24,5)29(26)18-20-32(27,28)6/h13,22-23,25-29H,7-12,14-21H2,1-6H3.

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

(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate has a molecular weight of 470.78 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-methylbutanoate is sourced from PubChem (CID 20657182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).