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

C35H52N2O4 — CID 46227920

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

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate (PubChem CID 46227920) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate
• PubChem CID: 46227920
• Molecular Formula: C35H52N2O4
• Molecular Weight: 564.81 g/mol
• Exact Mass: 564.39
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H52N2O4/c1-22(2)23-11-16-35(29(38)40-8)18-17-33(6)24(28(23)35)9-10-26-32(5)14-13-27(41-30(39)37-20-19-36-21-37)31(3,4)25(32)12-15-34(26,33)7/h19-21,23-28H,1,9-18H2,2-8H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1
• InChIKey: BCFOEQUSQTUMAU-KUWYHPFGSA-N
• XLogP: 8.07
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.81
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate (CID 46227920) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate.

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

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

The InChIKey is BCFOEQUSQTUMAU-KUWYHPFGSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-22(2)23-11-16-35(29(38)40-8)18-17-33(6)24(28(23)35)9-10-26-32(5)14-13-27(41-30(39)37-20-19-36-21-37)31(3,4)25(32)12-15-34(26,33)7/h19-21,23-28H,1,9-18H2,2-8H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1.

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

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate has a molecular weight of 564.81 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-methoxycarbonyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] imidazole-1-carboxylate is sourced from PubChem (CID 46227920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).