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

C31H50O3 — CID 169034880

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

[10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate (PubChem CID 169034880) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate
• PubChem CID: 169034880
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate
• SMILES: CC(C)CC(C)C1CCC2C3CC=C4CC(OC(=O)CC(=O)C(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H50O3/c1-19(2)16-21(5)25-10-11-26-24-9-8-22-17-23(34-29(33)18-28(32)20(3)4)12-14-30(22,6)27(24)13-15-31(25,26)7/h8,19-21,23-27H,9-18H2,1-7H3
• InChIKey: SYYNNCNPRPNDFI-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate (CID 169034880) is [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate.

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

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

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

The InChIKey is SYYNNCNPRPNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(2)16-21(5)25-10-11-26-24-9-8-22-17-23(34-29(33)18-28(32)20(3)4)12-14-30(22,6)27(24)13-15-31(25,26)7/h8,19-21,23-27H,9-18H2,1-7H3.

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

[10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate has a molecular weight of 470.74 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate is sourced from PubChem (CID 169034880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).