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

C35H41N3O2 — CID 118572854

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

[(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 118572854) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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: [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 118572854
• Molecular Formula: C35H41N3O2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.32
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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(n4cnc5ccccc54)=C(CNc4ccccc4)C[C@@H]32)C1
• InChI: InChI=1S/C35H41N3O2/c1-23(39)40-27-15-17-34(2)25(20-27)13-14-28-29(34)16-18-35(3)30(28)19-24(21-36-26-9-5-4-6-10-26)33(35)38-22-37-31-11-7-8-12-32(31)38/h4-13,22,27-30,36H,14-21H2,1-3H3/t27-,28+,29-,30-,34-,35-/m0/s1
• InChIKey: GVPKDXALYLOQGA-OMTOIWJMSA-N
• XLogP: 7.86
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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 [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 118572854) is [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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 [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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 [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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(n4cnc5ccccc54)=C(CNc4ccccc4)C[C@@H]32)C1.

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

The InChIKey is GVPKDXALYLOQGA-OMTOIWJMSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-23(39)40-27-15-17-34(2)25(20-27)13-14-28-29(34)16-18-35(3)30(28)19-24(21-36-26-9-5-4-6-10-26)33(35)38-22-37-31-11-7-8-12-32(31)38/h4-13,22,27-30,36H,14-21H2,1-3H3/t27-,28+,29-,30-,34-,35-/m0/s1.

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

[(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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 535.73 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S)-16-(anilinomethyl)-17-(benzimidazol-1-yl)-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 118572854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).