1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate

C58H85N3O7 — CID 118534581

About 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 118534581) has the molecular formula C58H85N3O7 and a molecular weight of 936.33 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 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)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 118534581
• Molecular Formula: C58H85N3O7
• Molecular Weight: 936.33 g/mol
• Exact Mass: 935.64
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3ncc(-c4ccc(OCCOC)cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6CC(C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C58H85N3O7/c1-12-13-31-67-50(62)41-34-42(53(41,4)5)51(63)68-47-24-25-55(8)45(54(47,6)7)23-26-57(10)46(55)21-20-40-48-39(36(2)3)22-27-58(48,29-28-56(40,57)9)52(64)61-30-14-15-44(61)49-59-35-43(60-49)37-16-18-38(19-17-37)66-33-32-65-11/h16-19,35,39-42,44-48H,2,12-15,20-34H2,1,3-11H3,(H,59,60)/t39-,40+,41?,42?,44-,45-,46+,47-,48+,55-,56+,57+,58-/m0/s1
• InChIKey: BNKSUDGPRBRXOB-MGSCIKPXSA-N
• XLogP: 12.34
• TPSA: 120.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.33
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 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)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 118534581) is 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 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)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 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)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3c3ncc(-c4ccc(OCCOC)cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6CC(C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is BNKSUDGPRBRXOB-MGSCIKPXSA-N. The full InChI is InChI=1S/C58H85N3O7/c1-12-13-31-67-50(62)41-34-42(53(41,4)5)51(63)68-47-24-25-55(8)45(54(47,6)7)23-26-57(10)46(55)21-20-40-48-39(36(2)3)22-27-58(48,29-28-56(40,57)9)52(64)61-30-14-15-44(61)49-59-35-43(60-49)37-16-18-38(19-17-37)66-33-32-65-11/h16-19,35,39-42,44-48H,2,12-15,20-34H2,1,3-11H3,(H,59,60)/t39-,40+,41?,42?,44-,45-,46+,47-,48+,55-,56+,57+,58-/m0/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate?

1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 936.33 g/mol, XLogP of 12.34, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[5-[4-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl 2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 118534581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).