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

C30H37NO2S — CID 500136

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

[10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 500136) has the molecular formula C30H37NO2S and a molecular weight of 475.70 g/mol. Its IUPAC name is [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 500136
• Molecular Formula: C30H37NO2S
• Molecular Weight: 475.70 g/mol
• Exact Mass: 475.25
• IUPAC Name: [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4nc(-c5ccccc5)cs4)CCC32)C1
• InChI: InChI=1S/C30H37NO2S/c1-19(32)33-22-13-15-29(2)21(17-22)9-10-23-24-11-12-26(30(24,3)16-14-25(23)29)28-31-27(18-34-28)20-7-5-4-6-8-20/h4-9,18,22-26H,10-17H2,1-3H3
• InChIKey: HUXBTPWQYLJEKJ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.70
LogP ≤ 5	7.79
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 [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 500136) is [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-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 [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4nc(-c5ccccc5)cs4)CCC32)C1.

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

The InChIKey is HUXBTPWQYLJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2S/c1-19(32)33-22-13-15-29(2)21(17-22)9-10-23-24-11-12-26(30(24,3)16-14-25(23)29)28-31-27(18-34-28)20-7-5-4-6-8-20/h4-9,18,22-26H,10-17H2,1-3H3.

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

[10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-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 475.70 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-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 500136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).