trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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

C50H68ClN3O6 — CID 140898126

About trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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 140898126) has the molecular formula C50H68ClN3O6 and a molecular weight of 842.56 g/mol. Its IUPAC name is trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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: 140898126
• Molecular Formula: C50H68ClN3O6
• Molecular Weight: 842.56 g/mol
• Exact Mass: 841.48
• IUPAC Name: trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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)CCC2(C(=O)NC(C)(C)c2ncc(-c3ccc(Cl)cc3)[nH]2)CC1=O
• InChI: InChI=1S/C50H68ClN3O6/c1-28(2)39-34(56)25-50(43(58)54-46(7,8)42-52-26-33(53-42)29-12-14-30(51)15-13-29)23-22-48(10)31(40(39)50)16-17-36-47(9)20-19-37(45(5,6)35(47)18-21-49(36,48)11)60-41(57)32-24-38(59-27-55)44(32,3)4/h12-15,26-28,31-32,35-38H,16-25H2,1-11H3,(H,52,53)(H,54,58)/t31-,32-,35+,36-,37+,38-,47+,48-,49-,50?/m1/s1
• InChIKey: QPFZIRZJXSBUNG-BMAKUDBBSA-N
• XLogP: 10.56
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.56
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	2
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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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 140898126) is trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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)CCC2(C(=O)NC(C)(C)c2ncc(-c3ccc(Cl)cc3)[nH]2)CC1=O.

What is the InChIKey of trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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 QPFZIRZJXSBUNG-BMAKUDBBSA-N. The full InChI is InChI=1S/C50H68ClN3O6/c1-28(2)39-34(56)25-50(43(58)54-46(7,8)42-52-26-33(53-42)29-12-14-30(51)15-13-29)23-22-48(10)31(40(39)50)16-17-36-47(9)20-19-37(45(5,6)35(47)18-21-49(36,48)11)60-41(57)32-24-38(59-27-55)44(32,3)4/h12-15,26-28,31-32,35-38H,16-25H2,1-11H3,(H,52,53)(H,54,58)/t31-,32-,35+,36-,37+,38-,47+,48-,49-,50?/m1/s1.

What are the key properties of trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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 842.56 g/mol, XLogP of 10.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]propan-2-ylcarbamoyl]-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 140898126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).