4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid

C44H66ClNO5 — CID 163768296

About 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 163768296) has the molecular formula C44H66ClNO5 and a molecular weight of 724.47 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid
• PubChem CID: 163768296
• Molecular Formula: C44H66ClNO5
• Molecular Weight: 724.47 g/mol
• Exact Mass: 723.46
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNCc2ccccc2Cl)CC1=O
• InChI: InChI=1S/C44H66ClNO5/c1-27(2)36-31(47)24-44(22-23-46-26-28-12-10-11-13-30(28)45)21-20-42(8)29(37(36)44)14-15-33-41(7)18-17-34(51-35(48)25-39(3,4)38(49)50)40(5,6)32(41)16-19-43(33,42)9/h10-13,27,29,32-35,46,48H,14-26H2,1-9H3,(H,49,50)/t29-,32?,33-,34+,35?,41+,42-,43-,44-/m1/s1
• InChIKey: MEGGRNBYZGNMJM-YKLJPURASA-N
• XLogP: 10.00
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.47
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid (CID 163768296) is 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNCc2ccccc2Cl)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid?

The InChIKey is MEGGRNBYZGNMJM-YKLJPURASA-N. The full InChI is InChI=1S/C44H66ClNO5/c1-27(2)36-31(47)24-44(22-23-46-26-28-12-10-11-13-30(28)45)21-20-42(8)29(37(36)44)14-15-33-41(7)18-17-34(51-35(48)25-39(3,4)38(49)50)40(5,6)32(41)16-19-43(33,42)9/h10-13,27,29,32-35,46,48H,14-26H2,1-9H3,(H,49,50)/t29-,32?,33-,34+,35?,41+,42-,43-,44-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 724.47 g/mol, XLogP of 10.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[2-[(2-chlorophenyl)methylamino]ethyl]-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]oxy]-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 163768296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).