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

C31H50O4 — CID 634645

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

[6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate (PubChem CID 634645) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate.

Molecular Properties

• Compound Name: [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
• PubChem CID: 634645
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
• SMILES: CC(=O)OCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3
• InChIKey: BHIIFKXBBYKZCA-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate (CID 634645) is [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate.

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

The canonical SMILES for [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate is CC(=O)OCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C.

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

The InChIKey is BHIIFKXBBYKZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O4/c1-20(19-34-22(3)32)8-7-9-21(2)27-12-13-28-26-11-10-24-18-25(35-23(4)33)14-16-30(24,5)29(26)15-17-31(27,28)6/h10,20-21,25-29H,7-9,11-19H2,1-6H3.

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

[6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate has a molecular weight of 486.74 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate is sourced from PubChem (CID 634645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).