[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H48O2 — CID 544053

About [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 544053) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 544053
• Molecular Formula: C31H48O2
• Molecular Weight: 452.72 g/mol
• Exact Mass: 452.37
• IUPAC Name: [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCC(C=CC(C)C1CCC2C3C=CC4=CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-12,19-21,23,25-29H,8,13-18H2,1-7H3
• InChIKey: PIBRNDGPZOOJJQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.72
LogP ≤ 5	8.15
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 [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 544053) is [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCC(C=CC(C)C1CCC2C3C=CC4=CC(OC(C)=O)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is PIBRNDGPZOOJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-12,19-21,23,25-29H,8,13-18H2,1-7H3.

What are the key properties of [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 452.72 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 544053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).