[2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid

C45H66ClNO4 — CID 118276524

About [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid

[2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid (PubChem CID 118276524) has the molecular formula C45H66ClNO4 and a molecular weight of 720.48 g/mol. Its IUPAC name is [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid
• PubChem CID: 118276524
• Molecular Formula: C45H66ClNO4
• Molecular Weight: 720.48 g/mol
• Exact Mass: 719.47
• IUPAC Name: [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(CN(C(=O)O)C2(c3ccc(Cl)cc3)CC2)C(C)(C)C)CC1=O
• InChI: InChI=1S/C45H66ClNO4/c1-27(2)36-31(48)25-44(34(39(3,4)5)26-47(38(50)51)45(23-24-45)28-11-13-29(46)14-12-28)22-21-42(9)30(37(36)44)15-16-33-41(8)19-18-35(49)40(6,7)32(41)17-20-43(33,42)10/h11-14,27,30,32-35,49H,15-26H2,1-10H3,(H,50,51)/t30-,32+,33-,34?,35+,41+,42-,43-,44-/m1/s1
• InChIKey: XVCIVAMDTXFSAP-ATGRCCTMSA-N
• XLogP: 11.31
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.48
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid?

The IUPAC name of [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid (CID 118276524) is [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid.

What is the SMILES notation for [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid?

The canonical SMILES for [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C(CN(C(=O)O)C2(c3ccc(Cl)cc3)CC2)C(C)(C)C)CC1=O.

What is the InChIKey of [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid?

The InChIKey is XVCIVAMDTXFSAP-ATGRCCTMSA-N. The full InChI is InChI=1S/C45H66ClNO4/c1-27(2)36-31(48)25-44(34(39(3,4)5)26-47(38(50)51)45(23-24-45)28-11-13-29(46)14-12-28)22-21-42(9)30(37(36)44)15-16-33-41(8)19-18-35(49)40(6,7)32(41)17-20-43(33,42)10/h11-14,27,30,32-35,49H,15-26H2,1-10H3,(H,50,51)/t30-,32+,33-,34?,35+,41+,42-,43-,44-/m1/s1.

What are the key properties of [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid?

[2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid has a molecular weight of 720.48 g/mol, XLogP of 11.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-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-3a-yl]-3,3-dimethylbutyl]-[1-(4-chlorophenyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 118276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).