trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

C51H68FN3O6 — CID 140898124

About trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 140898124) has the molecular formula C51H68FN3O6 and a molecular weight of 838.12 g/mol. Its IUPAC name is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 140898124
• Molecular Formula: C51H68FN3O6
• Molecular Weight: 838.12 g/mol
• Exact Mass: 837.51
• IUPAC Name: trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](OC=O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(F)cc3)[nH]2)CC1=O
• InChI: InChI=1S/C51H68FN3O6/c1-29(2)41-36(57)26-51(45(59)55-24-10-11-35(55)43-53-27-34(54-43)30-12-14-31(52)15-13-30)23-22-49(8)32(42(41)51)16-17-38-48(7)20-19-39(47(5,6)37(48)18-21-50(38,49)9)61-44(58)33-25-40(60-28-56)46(33,3)4/h12-15,27-29,32-33,35,37-40H,10-11,16-26H2,1-9H3,(H,53,54)/t32-,33-,35+,37+,38-,39+,40-,48+,49-,50-,51-/m1/s1
• InChIKey: ISXMYPRSECKFIT-GCFOBNLQSA-N
• XLogP: 10.36
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.12
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (CID 140898124) is trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](OC=O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(F)cc3)[nH]2)CC1=O.

What is the InChIKey of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is ISXMYPRSECKFIT-GCFOBNLQSA-N. The full InChI is InChI=1S/C51H68FN3O6/c1-29(2)41-36(57)26-51(45(59)55-24-10-11-35(55)43-53-27-34(54-43)30-12-14-31(52)15-13-30)23-22-49(8)32(42(41)51)16-17-38-48(7)20-19-39(47(5,6)37(48)18-21-50(38,49)9)61-44(58)33-25-40(60-28-56)46(33,3)4/h12-15,27-29,32-33,35,37-40H,10-11,16-26H2,1-9H3,(H,53,54)/t32-,33-,35+,37+,38-,39+,40-,48+,49-,50-,51-/m1/s1.

What are the key properties of trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?

trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 838.12 g/mol, XLogP of 10.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] (1S,3R)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 140898124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).