4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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

C46H68ClNO7 — CID 123272197

About 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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 123272197) has the molecular formula C46H68ClNO7 and a molecular weight of 782.50 g/mol. Its IUPAC name is 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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: 123272197
• Molecular Formula: C46H68ClNO7
• Molecular Weight: 782.50 g/mol
• Exact Mass: 781.47
• IUPAC Name: 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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(=O)N(Cc1cccc(Cl)c1)CC(O)C12CCC3(C)C(CCC4C5(C)CCC(OC(O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C46H68ClNO7/c1-27(2)38-32(50)23-46(35(51)26-48(28(3)49)25-29-12-11-13-30(47)22-29)21-20-44(9)31(39(38)46)14-15-34-43(8)18-17-36(55-37(52)24-41(4,5)40(53)54)42(6,7)33(43)16-19-45(34,44)10/h11-13,22,27,31,33-37,51-52H,14-21,23-26H2,1-10H3,(H,53,54)
• InChIKey: ZFOQXSRHNBVIGV-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.50
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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 123272197) is 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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(=O)N(Cc1cccc(Cl)c1)CC(O)C12CCC3(C)C(CCC4C5(C)CCC(OC(O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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 ZFOQXSRHNBVIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68ClNO7/c1-27(2)38-32(50)23-46(35(51)26-48(28(3)49)25-29-12-11-13-30(47)22-29)21-20-44(9)31(39(38)46)14-15-34-43(8)18-17-36(55-37(52)24-41(4,5)40(53)54)42(6,7)33(43)16-19-45(34,44)10/h11-13,22,27,31,33-37,51-52H,14-21,23-26H2,1-10H3,(H,53,54).

What are the key properties of 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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 782.50 g/mol, XLogP of 9.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[acetyl-[(3-chlorophenyl)methyl]amino]-1-hydroxyethyl]-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 123272197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).