[3-hydroxy-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-7-yl] benzoate

C34H50O3 — CID 4307653

About [3-hydroxy-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-7-yl] benzoate

[3-hydroxy-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-7-yl] benzoate (PubChem CID 4307653) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is [3-hydroxy-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-7-yl] benzoate.

Molecular Properties

• Compound Name: [3-hydroxy-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-7-yl] benzoate
• PubChem CID: 4307653
• Molecular Formula: C34H50O3
• Molecular Weight: 506.77 g/mol
• Exact Mass: 506.38
• IUPAC Name: [3-hydroxy-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-7-yl] benzoate
• SMILES: CC(C)CCCC(C)C1CCC2C3C(OC(=O)c4ccccc4)C=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(35)20-25(33)21-30(31)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-31,35H,9-11,14-20H2,1-5H3
• InChIKey: VPJHTUPFDUSBHR-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
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 [3-hydroxy-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-7-yl] benzoate?

The IUPAC name of [3-hydroxy-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-7-yl] benzoate (CID 4307653) is [3-hydroxy-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-7-yl] benzoate.

What is the SMILES notation for [3-hydroxy-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-7-yl] benzoate?

The canonical SMILES for [3-hydroxy-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-7-yl] benzoate is CC(C)CCCC(C)C1CCC2C3C(OC(=O)c4ccccc4)C=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of [3-hydroxy-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-7-yl] benzoate?

The InChIKey is VPJHTUPFDUSBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(35)20-25(33)21-30(31)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-31,35H,9-11,14-20H2,1-5H3.

What are the key properties of [3-hydroxy-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-7-yl] benzoate?

[3-hydroxy-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-7-yl] benzoate has a molecular weight of 506.77 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-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-7-yl] benzoate is sourced from PubChem (CID 4307653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).