[(10R,13R)-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] 4-ethoxybenzoate;methane

C38H62O3 — CID 157441584

About [(10R,13R)-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] 4-ethoxybenzoate;methane

[(10R,13R)-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] 4-ethoxybenzoate;methane (PubChem CID 157441584) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is [(10R,13R)-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] 4-ethoxybenzoate;methane.

Molecular Properties

• Compound Name: [(10R,13R)-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] 4-ethoxybenzoate;methane
• PubChem CID: 157441584
• Molecular Formula: C38H62O3
• Molecular Weight: 566.91 g/mol
• Exact Mass: 566.47
• IUPAC Name: [(10R,13R)-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] 4-ethoxybenzoate;methane
• SMILES: C.C.CCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)[C@@]5(C)CCC43)C2)cc1
• InChI: InChI=1S/C36H54O3.2CH4/c1-7-38-28-14-11-26(12-15-28)34(37)39-29-19-21-35(5)27(23-29)13-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35;;/h11-15,24-25,29-33H,7-10,16-23H2,1-6H3;2*1H4/t25?,29?,30?,31?,32?,33?,35-,36+;;/m0../s1
• InChIKey: BRSWIPRORNGMDZ-CCJLQXKKSA-N
• XLogP: 10.92
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R)-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] 4-ethoxybenzoate;methane?

The IUPAC name of [(10R,13R)-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] 4-ethoxybenzoate;methane (CID 157441584) is [(10R,13R)-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] 4-ethoxybenzoate;methane.

What is the SMILES notation for [(10R,13R)-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] 4-ethoxybenzoate;methane?

The canonical SMILES for [(10R,13R)-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] 4-ethoxybenzoate;methane is C.C.CCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CCC4C5CCC(C(C)CCCC(C)C)[C@@]5(C)CCC43)C2)cc1.

What is the InChIKey of [(10R,13R)-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] 4-ethoxybenzoate;methane?

The InChIKey is BRSWIPRORNGMDZ-CCJLQXKKSA-N. The full InChI is InChI=1S/C36H54O3.2CH4/c1-7-38-28-14-11-26(12-15-28)34(37)39-29-19-21-35(5)27(23-29)13-16-30-32-18-17-31(25(4)10-8-9-24(2)3)36(32,6)22-20-33(30)35;;/h11-15,24-25,29-33H,7-10,16-23H2,1-6H3;2*1H4/t25?,29?,30?,31?,32?,33?,35-,36+;;/m0../s1.

What are the key properties of [(10R,13R)-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] 4-ethoxybenzoate;methane?

[(10R,13R)-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] 4-ethoxybenzoate;methane has a molecular weight of 566.91 g/mol, XLogP of 10.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R)-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] 4-ethoxybenzoate;methane is sourced from PubChem (CID 157441584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).