[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-dichlorobenzoate

C34H48Cl2O2 — CID 22218849

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-dichlorobenzoate

[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-dichlorobenzoate (PubChem CID 22218849) has the molecular formula C34H48Cl2O2 and a molecular weight of 559.66 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-dichlorobenzoate.

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-dichlorobenzoate
• PubChem CID: 22218849
• Molecular Formula: C34H48Cl2O2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 558.30
• 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-dichlorobenzoate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(Cl)c(Cl)c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(38-32(37)23-9-14-30(35)31(36)19-23)15-17-33(24,4)29(26)16-18-34(27,28)5/h9-10,14,19,21-22,25-29H,6-8,11-13,15-18,20H2,1-5H3
• InChIKey: BLAOAXBKPJFOPW-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-dichlorobenzoate?

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-dichlorobenzoate (CID 22218849) 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-dichlorobenzoate.

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-dichlorobenzoate?

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-dichlorobenzoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccc(Cl)c(Cl)c5)CCC4(C)C3CCC12C.

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-dichlorobenzoate?

The InChIKey is BLAOAXBKPJFOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-10-24-20-25(38-32(37)23-9-14-30(35)31(36)19-23)15-17-33(24,4)29(26)16-18-34(27,28)5/h9-10,14,19,21-22,25-29H,6-8,11-13,15-18,20H2,1-5H3.

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-dichlorobenzoate?

[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-dichlorobenzoate has a molecular weight of 559.66 g/mol, XLogP of 10.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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-dichlorobenzoate is sourced from PubChem (CID 22218849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).