[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

C28H37NO4 — CID 15485982

About [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 15485982) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
• PubChem CID: 15485982
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
• SMILES: CONC(=O)C1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C28H37NO4/c1-27-15-13-19(25(30)29-32-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)33-26(31)18-7-5-4-6-8-18/h4-8,13,20-24H,9-12,14-17H2,1-3H3,(H,29,30)/t20?,21-,22-,23-,24-,27-,28-/m0/s1
• InChIKey: VEXXBGZMWGTADL-QXTJJCJHSA-N
• XLogP: 5.47
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The IUPAC name of [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 15485982) is [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

What is the SMILES notation for [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The canonical SMILES for [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is CONC(=O)C1=CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The InChIKey is VEXXBGZMWGTADL-QXTJJCJHSA-N. The full InChI is InChI=1S/C28H37NO4/c1-27-15-13-19(25(30)29-32-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)33-26(31)18-7-5-4-6-8-18/h4-8,13,20-24H,9-12,14-17H2,1-3H3,(H,29,30)/t20?,21-,22-,23-,24-,27-,28-/m0/s1.

What are the key properties of [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 451.61 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 15485982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).