cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C55H78FN3O7 — CID 129096459

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129096459) has the molecular formula C55H78FN3O7 and a molecular weight of 912.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129096459
• Molecular Formula: C55H78FN3O7
• Molecular Weight: 912.24 g/mol
• Exact Mass: 911.58
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: COCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)N(C(=O)[C@]23CC[C@@H](C4(C)CC4)[C@@H]2[C@H]2CC[C@@H]4C5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C1
• InChI: InChI=1S/C55H78FN3O7/c1-49(2)37(46(60)61)29-38(49)47(62)66-43-18-19-52(6)41(50(43,3)4)17-20-54(8)42(52)15-14-36-44-35(51(5)22-23-51)16-21-55(44,25-24-53(36,54)7)48(63)59-31-34(65-27-26-64-9)28-40(59)45-57-30-39(58-45)32-10-12-33(56)13-11-32/h10-13,30,34-38,40-44H,14-29,31H2,1-9H3,(H,57,58)(H,60,61)/t34-,35-,36-,37+,38-,40+,41+,42-,43+,44-,52?,53-,54-,55+/m1/s1
• InChIKey: MZXAZWOCHUPDPG-SZJMWECSSA-N
• XLogP: 11.06
• TPSA: 131.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.24
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129096459) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is COCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(F)cc3)[nH]2)N(C(=O)[C@]23CC[C@@H](C4(C)CC4)[C@@H]2[C@H]2CC[C@@H]4C5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C1.

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

The InChIKey is MZXAZWOCHUPDPG-SZJMWECSSA-N. The full InChI is InChI=1S/C55H78FN3O7/c1-49(2)37(46(60)61)29-38(49)47(62)66-43-18-19-52(6)41(50(43,3)4)17-20-54(8)42(52)15-14-36-44-35(51(5)22-23-51)16-21-55(44,25-24-53(36,54)7)48(63)59-31-34(65-27-26-64-9)28-40(59)45-57-30-39(58-45)32-10-12-33(56)13-11-32/h10-13,30,34-38,40-44H,14-29,31H2,1-9H3,(H,57,58)(H,60,61)/t34-,35-,36-,37+,38-,40+,41+,42-,43+,44-,52?,53-,54-,55+/m1/s1.

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

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 912.24 g/mol, XLogP of 11.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-3a-[(2S,4R)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129096459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).