cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C58H78ClN3O5 — CID 134255299

About cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 134255299) has the molecular formula C58H78ClN3O5 and a molecular weight of 932.73 g/mol. Its IUPAC name is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 134255299
• Molecular Formula: C58H78ClN3O5
• Molecular Weight: 932.73 g/mol
• Exact Mass: 931.56
• IUPAC Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2ncc(-c3ccc(Cl)cc3)n2CCN(C)C)CC1=O
• InChI: InChI=1S/C58H78ClN3O5/c1-36(2)49-44(63)32-58(33-48-60-34-43(62(48)30-29-61(10)11)38-17-19-39(59)20-18-38)28-27-56(8)40(50(49)58)21-22-46-55(7)25-24-47(54(5,6)45(55)23-26-57(46,56)9)67-52(65)42-31-41(53(42,3)4)51(64)66-35-37-15-13-12-14-16-37/h12-20,34,36,40-42,45-47H,21-33,35H2,1-11H3/t40-,41+,42-,45+,46-,47+,55+,56-,57-,58+/m1/s1
• InChIKey: XNHRAQZQMUZSCS-WGVDVYNVSA-N
• XLogP: 12.61
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.73
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 134255299) is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(Cc2ncc(-c3ccc(Cl)cc3)n2CCN(C)C)CC1=O.

What is the InChIKey of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is XNHRAQZQMUZSCS-WGVDVYNVSA-N. The full InChI is InChI=1S/C58H78ClN3O5/c1-36(2)49-44(63)32-58(33-48-60-34-43(62(48)30-29-61(10)11)38-17-19-39(59)20-18-38)28-27-56(8)40(50(49)58)21-22-46-55(7)25-24-47(54(5,6)45(55)23-26-57(46,56)9)67-52(65)42-31-41(53(42,3)4)51(64)66-35-37-15-13-12-14-16-37/h12-20,34,36,40-42,45-47H,21-33,35H2,1-11H3/t40-,41+,42-,45+,46-,47+,55+,56-,57-,58+/m1/s1.

What are the key properties of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 932.73 g/mol, XLogP of 12.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]methyl]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 134255299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).