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

C28H36O4 — CID 124897789

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

[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 124897789) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 124897789
• Molecular Formula: C28H36O4
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.26
• IUPAC Name: [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C28H36O4/c1-18(29)31-25-12-11-23-22-10-9-20-17-21(32-26(30)19-7-5-4-6-8-19)13-15-27(20,2)24(22)14-16-28(23,25)3/h4-9,21-25H,10-17H2,1-3H3/t21-,22+,23+,24+,25-,27-,28+/m0/s1
• InChIKey: AHQGBTJUQBJWCN-BHCFXTQQSA-N
• XLogP: 6.11
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	6.11
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 [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 124897789) is [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

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

The canonical SMILES for [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C.

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

The InChIKey is AHQGBTJUQBJWCN-BHCFXTQQSA-N. The full InChI is InChI=1S/C28H36O4/c1-18(29)31-25-12-11-23-22-10-9-20-17-21(32-26(30)19-7-5-4-6-8-19)13-15-27(20,2)24(22)14-16-28(23,25)3/h4-9,21-25H,10-17H2,1-3H3/t21-,22+,23+,24+,25-,27-,28+/m0/s1.

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

[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 436.59 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 124897789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).