[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate

C37H56O5 — CID 58445479

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 58445479) has the molecular formula C37H56O5 and a molecular weight of 580.85 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 58445479
• Molecular Formula: C37H56O5
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.41
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc(OC)c1OC
• InChI: InChI=1S/C37H56O5/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(16-18-36(26,4)31(28)17-19-37(29,30)5)42-35(38)25-20-32(39-6)34(41-8)33(21-25)40-7/h12,20-21,23-24,27-31H,9-11,13-19,22H2,1-8H3
• InChIKey: OPXTWKDSVZNRMZ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate (CID 58445479) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc(OC)c1OC.

What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is OPXTWKDSVZNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O5/c1-23(2)10-9-11-24(3)29-14-15-30-28-13-12-26-22-27(16-18-36(26,4)31(28)17-19-37(29,30)5)42-35(38)25-20-32(39-6)34(41-8)33(21-25)40-7/h12,20-21,23-24,27-31H,9-11,13-19,22H2,1-8H3.

What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate?

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 580.85 g/mol, XLogP of 9.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 58445479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).