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

C34H40O3 — CID 124898784

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

[(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124898784) has the molecular formula C34H40O3 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 124898784
• Molecular Formula: C34H40O3
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.30
• IUPAC Name: [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C34H40O3/c1-22(35)37-26-16-18-33(2)25(20-26)14-15-27-29(33)17-19-34(3)30(27)21-28(23-10-6-4-7-11-23)31(34)32(36)24-12-8-5-9-13-24/h4-14,26-31H,15-21H2,1-3H3/t26-,27+,28+,29+,30+,31-,33+,34+/m1/s1
• InChIKey: JWFNKWCLKCAFGV-FHNFUHDTSA-N
• XLogP: 7.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
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 [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124898784) is [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is JWFNKWCLKCAFGV-FHNFUHDTSA-N. The full InChI is InChI=1S/C34H40O3/c1-22(35)37-26-16-18-33(2)25(20-26)14-15-27-29(33)17-19-34(3)30(27)21-28(23-10-6-4-7-11-23)31(34)32(36)24-12-8-5-9-13-24/h4-14,26-31H,15-21H2,1-3H3/t26-,27+,28+,29+,30+,31-,33+,34+/m1/s1.

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

[(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 496.69 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9S,10R,13S,14S,16R,17S)-17-benzoyl-10,13-dimethyl-16-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124898784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).