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

C31H52O2 — CID 144759363

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

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate (PubChem CID 144759363) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
• PubChem CID: 144759363
• Molecular Formula: C31H52O2
• Molecular Weight: 456.76 g/mol
• Exact Mass: 456.40
• IUPAC Name: [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
• SMILES: CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C31H52O2/c1-6-7-12-29(32)33-25-17-19-31(5)24(21-25)13-15-26-27-16-14-23(11-9-8-10-22(2)3)30(27,4)20-18-28(26)31/h13,22-23,25-28H,6-12,14-21H2,1-5H3
• InChIKey: ZBVOANYAUQVMIY-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	8.88
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-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate?

The IUPAC name of [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate (CID 144759363) is [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate.

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

The canonical SMILES for [10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate is CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

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

The InChIKey is ZBVOANYAUQVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-6-7-12-29(32)33-25-17-19-31(5)24(21-25)13-15-26-27-16-14-23(11-9-8-10-22(2)3)30(27,4)20-18-28(26)31/h13,22-23,25-28H,6-12,14-21H2,1-5H3.

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

[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate has a molecular weight of 456.76 g/mol, XLogP of 8.88, 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-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate is sourced from PubChem (CID 144759363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).