4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid

C47H71ClN2O5 — CID 123846414

About 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123846414) has the molecular formula C47H71ClN2O5 and a molecular weight of 779.55 g/mol. Its IUPAC name is 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123846414
• Molecular Formula: C47H71ClN2O5
• Molecular Weight: 779.55 g/mol
• Exact Mass: 778.51
• IUPAC Name: 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(CCNCc2ccc(Cl)cc2CN(C)C)CC1=O
• InChI: InChI=1S/C47H71ClN2O5/c1-29(2)39-34(51)25-47(22-23-49-27-30-12-13-32(48)24-31(30)28-50(10)11)21-20-45(8)33(40(39)47)14-15-36-44(7)18-17-37(55-38(52)26-42(3,4)41(53)54)43(5,6)35(44)16-19-46(36,45)9/h12-13,24,29,33,35-37,49H,14-23,25-28H2,1-11H3,(H,53,54)
• InChIKey: CRGDERHATFGLJO-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.55
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid (CID 123846414) is 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(CCNCc2ccc(Cl)cc2CN(C)C)CC1=O.

What is the InChIKey of 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is CRGDERHATFGLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71ClN2O5/c1-29(2)39-34(51)25-47(22-23-49-27-30-12-13-32(48)24-31(30)28-50(10)11)21-20-45(8)33(40(39)47)14-15-36-44(7)18-17-37(55-38(52)26-42(3,4)41(53)54)43(5,6)35(44)16-19-46(36,45)9/h12-13,24,29,33,35-37,49H,14-23,25-28H2,1-11H3,(H,53,54).

What are the key properties of 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 779.55 g/mol, XLogP of 10.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123846414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).