1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate

C56H81N3O5 — CID 118534575

About 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 118534575) has the molecular formula C56H81N3O5 and a molecular weight of 876.28 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 118534575
• Molecular Formula: C56H81N3O5
• Molecular Weight: 876.28 g/mol
• Exact Mass: 875.62
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CCCCOC(=O)C1CC(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C7(C)CC7)CC[C@]6(C(=O)N6CCC[C@H]6c6ncc(-c7ccccc7)[nH]6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C
• InChI: InChI=1S/C56H81N3O5/c1-10-11-32-63-47(60)38-33-39(50(38,2)3)48(61)64-44-23-24-53(7)42(51(44,4)5)22-25-55(9)43(53)20-19-37-45-36(52(6)27-28-52)21-26-56(45,30-29-54(37,55)8)49(62)59-31-15-18-41(59)46-57-34-40(58-46)35-16-13-12-14-17-35/h12-14,16-17,34,36-39,41-45H,10-11,15,18-33H2,1-9H3,(H,57,58)/t36-,37-,38?,39?,41+,42+,43-,44+,45-,53+,54-,55-,56+/m1/s1
• InChIKey: FKRUDSYIQCMAAO-MNPPMJMSSA-N
• XLogP: 12.54
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.28
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 118534575) is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate is CCCCOC(=O)C1CC(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C7(C)CC7)CC[C@]6(C(=O)N6CCC[C@H]6c6ncc(-c7ccccc7)[nH]6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C.

What is the InChIKey of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is FKRUDSYIQCMAAO-MNPPMJMSSA-N. The full InChI is InChI=1S/C56H81N3O5/c1-10-11-32-63-47(60)38-33-39(50(38,2)3)48(61)64-44-23-24-53(7)42(51(44,4)5)22-25-55(9)43(53)20-19-37-45-36(52(6)27-28-52)21-26-56(45,30-29-54(37,55)8)49(62)59-31-15-18-41(59)46-57-34-40(58-46)35-16-13-12-14-17-35/h12-14,16-17,34,36-39,41-45H,10-11,15,18-33H2,1-9H3,(H,57,58)/t36-,37-,38?,39?,41+,42+,43-,44+,45-,53+,54-,55-,56+/m1/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 876.28 g/mol, XLogP of 12.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 118534575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).