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

C28H34O3 — CID 11871974

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

[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11871974) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 11871974
• Molecular Formula: C28H34O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.25
• IUPAC Name: [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(C(=O)c4ccccc4)=CC[C@H]32)C1
• InChI: InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22+,23-,24-,27+,28+/m1/s1
• InChIKey: GUHOJWMKULSAET-WSYDCEONSA-N
• XLogP: 6.30
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	6.30
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,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11871974) is [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(C(=O)c4ccccc4)=CC[C@H]32)C1.

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

The InChIKey is GUHOJWMKULSAET-WSYDCEONSA-N. The full InChI is InChI=1S/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22+,23-,24-,27+,28+/m1/s1.

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

[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 418.58 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11871974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).