[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate

C40H58N4O4 — CID 46906219

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate (PubChem CID 46906219) has the molecular formula C40H58N4O4 and a molecular weight of 658.93 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate
• PubChem CID: 46906219
• Molecular Formula: C40H58N4O4
• Molecular Weight: 658.93 g/mol
• Exact Mass: 658.45
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate
• SMILES: C=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H58N4O4/c1-25(24-47-9)28-12-17-40(34(45)43-22-20-41-26(43)2)19-18-38(7)29(33(28)40)10-11-31-37(6)15-14-32(48-35(46)44-23-21-42-27(44)3)36(4,5)30(37)13-16-39(31,38)8/h20-23,28-33H,1,10-19,24H2,2-9H3/t28-,29+,30-,31+,32-,33+,37-,38+,39+,40-/m0/s1
• InChIKey: QTDYGEHOOQOBMT-DSPKSJSVSA-N
• XLogP: 8.67
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.93
LogP ≤ 5	8.67
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,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate (CID 46906219) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate is C=C(COC)[C@@H]1CC[C@]2(C(=O)n3ccnc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate?

The InChIKey is QTDYGEHOOQOBMT-DSPKSJSVSA-N. The full InChI is InChI=1S/C40H58N4O4/c1-25(24-47-9)28-12-17-40(34(45)43-22-20-41-26(43)2)19-18-38(7)29(33(28)40)10-11-31-37(6)15-14-32(48-35(46)44-23-21-42-27(44)3)36(4,5)30(37)13-16-39(31,38)8/h20-23,28-33H,1,10-19,24H2,2-9H3/t28-,29+,30-,31+,32-,33+,37-,38+,39+,40-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate has a molecular weight of 658.93 g/mol, XLogP of 8.67, 5 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,9S,11aR,11bR,13aR,13bS)-1-(3-methoxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-methylimidazole-1-carboxylate is sourced from PubChem (CID 46906219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).