[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate

C37H48N4O4 — CID 46227928

About [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate (PubChem CID 46227928) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate
• PubChem CID: 46227928
• Molecular Formula: C37H48N4O4
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.37
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC(=O)n6ccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C37H48N4O4/c1-23(2)24-10-13-37(31(43)40-18-16-38-21-40)15-14-35(6)25(29(24)37)8-9-28-34(5)20-26(45-32(44)41-19-17-39-22-41)30(42)33(3,4)27(34)11-12-36(28,35)7/h16-22,24-25,27-29H,1,8-15H2,2-7H3/t24-,25+,27-,28+,29+,34-,35+,36+,37-/m0/s1
• InChIKey: PPRIFJOXXRPPLO-AGQYDGPNSA-N
• XLogP: 7.74
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate (CID 46227928) is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC(=O)n6ccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate?

The InChIKey is PPRIFJOXXRPPLO-AGQYDGPNSA-N. The full InChI is InChI=1S/C37H48N4O4/c1-23(2)24-10-13-37(31(43)40-18-16-38-21-40)15-14-35(6)25(29(24)37)8-9-28-34(5)20-26(45-32(44)41-19-17-39-22-41)30(42)33(3,4)27(34)11-12-36(28,35)7/h16-22,24-25,27-29H,1,8-15H2,2-7H3/t24-,25+,27-,28+,29+,34-,35+,36+,37-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate?

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate has a molecular weight of 612.82 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-10-yl] imidazole-1-carboxylate is sourced from PubChem (CID 46227928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).