[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate

C46H60N4O6 — CID 139073897

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate (PubChem CID 139073897) has the molecular formula C46H60N4O6 and a molecular weight of 765.01 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate
• PubChem CID: 139073897
• Molecular Formula: C46H60N4O6
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.45
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)n1ccnc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)n1ccnc1
• InChI: InChI=1S/2C23H30N2O3/c2*1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(23(18,2)10-8-19(17)22)28-21(27)25-12-11-24-14-25/h2*11-14,17-20H,3-10H2,1-2H3/t2*17-,18-,19-,20-,22-,23-/m00/s1
• InChIKey: ZWJIWJFYNNQRAL-VMPWQLRBSA-N
• XLogP: 9.54
• TPSA: 122.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate?

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate (CID 139073897) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate?

The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)n1ccnc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)n1ccnc1.

What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate?

The InChIKey is ZWJIWJFYNNQRAL-VMPWQLRBSA-N. The full InChI is InChI=1S/2C23H30N2O3/c2*1-22-9-7-16(26)13-15(22)3-4-17-18-5-6-20(23(18,2)10-8-19(17)22)28-21(27)25-12-11-24-14-25/h2*11-14,17-20H,3-10H2,1-2H3/t2*17-,18-,19-,20-,22-,23-/m00/s1.

What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate?

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate has a molecular weight of 765.01 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] imidazole-1-carboxylate is sourced from PubChem (CID 139073897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).