[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-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate

C42H64O5 — CID 58261123

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate

[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-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate (PubChem CID 58261123) has the molecular formula C42H64O5 and a molecular weight of 648.97 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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate.

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate
• PubChem CID: 58261123
• Molecular Formula: C42H64O5
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.48
• 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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate
• SMILES: CCC1(COCCOc2ccc(C(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)COC1
• InChI: InChI=1S/C42H64O5/c1-7-42(27-45-28-42)26-44-23-24-46-33-14-11-31(12-15-33)39(43)47-34-19-21-40(5)32(25-34)13-16-35-37-18-17-36(30(4)10-8-9-29(2)3)41(37,6)22-20-38(35)40/h11-15,29-30,34-38H,7-10,16-28H2,1-6H3
• InChIKey: BVLYACMPQZPGHA-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate (CID 58261123) 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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate.

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate is CCC1(COCCOc2ccc(C(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)COC1.

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

The InChIKey is BVLYACMPQZPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O5/c1-7-42(27-45-28-42)26-44-23-24-46-33-14-11-31(12-15-33)39(43)47-34-19-21-40(5)32(25-34)13-16-35-37-18-17-36(30(4)10-8-9-29(2)3)41(37,6)22-20-38(35)40/h11-15,29-30,34-38H,7-10,16-28H2,1-6H3.

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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate?

[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-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate has a molecular weight of 648.97 g/mol, XLogP of 10.08, 14 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] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate is sourced from PubChem (CID 58261123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).