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

C55H81N3O5 — CID 90264929

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

cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 90264929) has the molecular formula C55H81N3O5 and a molecular weight of 864.27 g/mol. Its IUPAC name is cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 90264929
• Molecular Formula: C55H81N3O5
• Molecular Weight: 864.27 g/mol
• Exact Mass: 863.62
• IUPAC Name: cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CCCCOC(=O)[C@@H]1C[C@H](C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)N6CCCC6c6ncc(-c7ccccc7)[nH]6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C
• InChI: InChI=1S/C55H81N3O5/c1-11-12-31-62-47(59)38-32-39(50(38,4)5)48(60)63-44-24-25-52(8)42(51(44,6)7)23-26-54(10)43(52)21-20-37-45-36(34(2)3)22-27-55(45,29-28-53(37,54)9)49(61)58-30-16-19-41(58)46-56-33-40(57-46)35-17-14-13-15-18-35/h13-15,17-18,33-34,36-39,41-45H,11-12,16,19-32H2,1-10H3,(H,56,57)/t36-,37+,38-,39+,41?,42-,43+,44-,45+,52-,53+,54+,55-/m0/s1
• InChIKey: FRIMIPHTXSOXNU-OQELWDJNSA-N
• XLogP: 12.40
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.27
LogP ≤ 5	12.40
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 cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 90264929) is cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

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

The canonical SMILES for cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is CCCCOC(=O)[C@@H]1C[C@H](C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)N6CCCC6c6ncc(-c7ccccc7)[nH]6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C.

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

The InChIKey is FRIMIPHTXSOXNU-OQELWDJNSA-N. The full InChI is InChI=1S/C55H81N3O5/c1-11-12-31-62-47(59)38-32-39(50(38,4)5)48(60)63-44-24-25-52(8)42(51(44,6)7)23-26-54(10)43(52)21-20-37-45-36(34(2)3)22-27-55(45,29-28-53(37,54)9)49(61)58-30-16-19-41(58)46-56-33-40(57-46)35-17-14-13-15-18-35/h13-15,17-18,33-34,36-39,41-45H,11-12,16,19-32H2,1-10H3,(H,56,57)/t36-,37+,38-,39+,41?,42-,43+,44-,45+,52-,53+,54+,55-/m0/s1.

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

cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 864.27 g/mol, XLogP of 12.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 90264929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).