4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C51H70Cl2N2O6 — CID 123256844

IUPAC4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2CCCC3C(C)(CCC4(N)C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC34C)C(C)CCC2(C(=O)CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C51H70Cl2N2O6/c1-32(2)44-38-11-10-12-40-48(8,25-26-51(54)47(6,7)42(22-23-49(40,51)9)61-43(58)28-46(4,5)45(59)60)33(3)21-24-50(38,27-39(44)56)41(57)31-55(29-34-13-17-36(52)18-14-34)30-35-15-19-37(53)20-16-35/h13-20,32-33,40,42H,10-12,21-31,54H2,1-9H3,(H,59,60)
InChIKeyOHMOAZLQYLJOQO-UHFFFAOYSA-N
MW878.03 g/mol
LogP11.43
Rot. Bonds12

About 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123256844) has the molecular formula C51H70Cl2N2O6 and a molecular weight of 878.03 g/mol. Its IUPAC name is 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID123256844
Molecular FormulaC51H70Cl2N2O6
Molecular Weight878.03 g/mol
Exact Mass876.46
IUPAC Name4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2CCCC3C(C)(CCC4(N)C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC34C)C(C)CCC2(C(=O)CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C51H70Cl2N2O6/c1-32(2)44-38-11-10-12-40-48(8,25-26-51(54)47(6,7)42(22-23-49(40,51)9)61-43(58)28-46(4,5)45(59)60)33(3)21-24-50(38,27-39(44)56)41(57)31-55(29-34-13-17-36(52)18-14-34)30-35-15-19-37(53)20-16-35/h13-20,32-33,40,42H,10-12,21-31,54H2,1-9H3,(H,59,60)
InChIKeyOHMOAZLQYLJOQO-UHFFFAOYSA-N
XLogP11.43
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.03
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]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]-2,2-dimethyl-4-oxobutanoic acid
CID 71613749
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-aminoethyl(benzyl)amino]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 134260038
4-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-1-acetyloxy-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]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 71614927
4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-(3-methoxypropyl)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]-2,2-dimethyl-4-oxobutanoic acid
CID 130396820
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-acetyloxy-2-[(4-chlorophenyl)methyl-(2-methoxyethyl)amino]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 118287393
4-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]-1,2,14,18-tetramethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260158
4-[[(3aR,5aR,5bR,7aR,9S,11aR,13aS)-3a-[5-(5-chloro-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-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 138456432
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1S)-2-[acetyl-[(4-chlorophenyl)methyl]amino]-1-acetyloxyethyl]-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 86690387
4-[[3a-[3-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-methyl-3-oxoprop-1-enyl]-5a,5b,7a,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123374712
5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one
CID 144524672
4-[[3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a-ethenyl-5b,8,8,11a-tetramethyl-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 123778205
4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 163579276

Frequently Asked Questions

What is the IUPAC name of 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123256844) is 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2CCCC3C(C)(CCC4(N)C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC34C)C(C)CCC2(C(=O)CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is OHMOAZLQYLJOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70Cl2N2O6/c1-32(2)44-38-11-10-12-40-48(8,25-26-51(54)47(6,7)42(22-23-49(40,51)9)61-43(58)28-46(4,5)45(59)60)33(3)21-24-50(38,27-39(44)56)41(57)31-55(29-34-13-17-36(52)18-14-34)30-35-15-19-37(53)20-16-35/h13-20,32-33,40,42H,10-12,21-31,54H2,1-9H3,(H,59,60).
What are the key properties of 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 878.03 g/mol, XLogP of 11.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[19-amino-5-[2-[bis[(4-chlorophenyl)methyl]amino]acetyl]-1,2,14,18,18-pentamethyl-7-oxo-8-propan-2-yl-17-tetracyclo[11.8.0.05,9.014,19]henicos-8-enyl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123256844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).