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

C45H64ClNO5 — CID 134260158

IUPAC4-[[(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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(C)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C45H64ClNO5/c1-28(2)36-32(48)24-44(22-23-47(9)26-29-10-12-30(46)13-11-29)20-18-40(5)31(37(36)44)14-15-33-41(40,6)19-21-45-27-43(45,8)34(16-17-42(33,45)7)52-35(49)25-39(3,4)38(50)51/h10-13,28,31,33-34H,14-27H2,1-9H3,(H,50,51)/t31-,33+,34+,40-,41-,42-,43?,44-,45+/m1/s1
InChIKeySQKHCGDLJLQTSS-ZZZHAPBKSA-N
MW734.46 g/mol
LogP10.31
Rot. Bonds10

About 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

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 (PubChem CID 134260158) has the molecular formula C45H64ClNO5 and a molecular weight of 734.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID134260158
Molecular FormulaC45H64ClNO5
Molecular Weight734.46 g/mol
Exact Mass733.45
IUPAC Name4-[[(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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(C)Cc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C45H64ClNO5/c1-28(2)36-32(48)24-44(22-23-47(9)26-29-10-12-30(46)13-11-29)20-18-40(5)31(37(36)44)14-15-33-41(40,6)19-21-45-27-43(45,8)34(16-17-42(33,45)7)52-35(49)25-39(3,4)38(50)51/h10-13,28,31,33-34H,14-27H2,1-9H3,(H,50,51)/t31-,33+,34+,40-,41-,42-,43?,44-,45+/m1/s1
InChIKeySQKHCGDLJLQTSS-ZZZHAPBKSA-N
XLogP10.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.46
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]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 134260093
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-[[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
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[1-[(4-chlorophenyl)methyl]-2-methyl-5-oxopyrazol-3-yl]methyl]-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 71677875
4-[[3a-[2-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)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 123266975
4-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-fluorophenyl)methylamino]-1-hydroxyethyl]-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 134260207
5-[[(1R,2R,5R,10S,13S,14R,17S,20S)-5-[(1S)-2-[(4-chlorophenyl)methylamino]-1-hydroxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid
CID 134260034
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-[carboxymethyl(propan-2-yl)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 130397262
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-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-[acetyl(methyl)amino]ethyl-(cyclopropylmethyl)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 130396987
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[(2-aminoacetyl)-propan-2-ylamino]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 130397086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN(C)Cc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is SQKHCGDLJLQTSS-ZZZHAPBKSA-N. The full InChI is InChI=1S/C45H64ClNO5/c1-28(2)36-32(48)24-44(22-23-47(9)26-29-10-12-30(46)13-11-29)20-18-40(5)31(37(36)44)14-15-33-41(40,6)19-21-45-27-43(45,8)34(16-17-42(33,45)7)52-35(49)25-39(3,4)38(50)51/h10-13,28,31,33-34H,14-27H2,1-9H3,(H,50,51)/t31-,33+,34+,40-,41-,42-,43?,44-,45+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 734.46 g/mol, XLogP of 10.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134260158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).