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

C26H36N2O3 — CID 118498167

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

[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 118498167) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 118498167
• Molecular Formula: C26H36N2O3
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.27
• IUPAC Name: [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](n5ccnc5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C26H36N2O3/c1-16(29)24-23(28-12-11-27-15-28)14-22-20-6-5-18-13-19(31-17(2)30)7-9-25(18,3)21(20)8-10-26(22,24)4/h5,11-12,15,19-24H,6-10,13-14H2,1-4H3/t19?,20-,21+,22+,23-,24+,25+,26+/m1/s1
• InChIKey: CXMSNDUDBRCABN-BTAXZWGBSA-N
• XLogP: 5.13
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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 [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 118498167) is [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-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 [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](n5ccnc5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is CXMSNDUDBRCABN-BTAXZWGBSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-16(29)24-23(28-12-11-27-15-28)14-22-20-6-5-18-13-19(31-17(2)30)7-9-25(18,3)21(20)8-10-26(22,24)4/h5,11-12,15,19-24H,6-10,13-14H2,1-4H3/t19?,20-,21+,22+,23-,24+,25+,26+/m1/s1.

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

[(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-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 424.59 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-imidazol-1-yl-10,13-dimethyl-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 118498167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).