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

C46H64ClNO5 — CID 134260093

About 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

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 (PubChem CID 134260093) has the molecular formula C46H64ClNO5 and a molecular weight of 746.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134260093
• Molecular Formula: C46H64ClNO5
• Molecular Weight: 746.47 g/mol
• Exact Mass: 745.45
• IUPAC Name: 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
• 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)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCNC2(c3ccc(Cl)cc3)CC2)CC1=O
• InChI: InChI=1S/C46H64ClNO5/c1-28(2)36-32(49)25-44(23-24-48-45(20-21-45)29-9-11-30(47)12-10-29)19-17-40(5)31(37(36)44)13-14-33-41(40,6)18-22-46-27-43(46,8)34(15-16-42(33,46)7)53-35(50)26-39(3,4)38(51)52/h9-12,28,31,33-34,48H,13-27H2,1-8H3,(H,51,52)/t31-,33+,34+,40-,41-,42-,43?,44-,46+/m1/s1
• InChIKey: AHDWQBZOYYZEJQ-HGPXFKQESA-N
• XLogP: 10.46
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.47
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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(CCNC2(c3ccc(Cl)cc3)CC2)CC1=O.

What is the InChIKey of 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?

The InChIKey is AHDWQBZOYYZEJQ-HGPXFKQESA-N. The full InChI is InChI=1S/C46H64ClNO5/c1-28(2)36-32(49)25-44(23-24-48-45(20-21-45)29-9-11-30(47)12-10-29)19-17-40(5)31(37(36)44)13-14-33-41(40,6)18-22-46-27-43(46,8)34(15-16-42(33,46)7)53-35(50)26-39(3,4)38(51)52/h9-12,28,31,33-34,48H,13-27H2,1-8H3,(H,51,52)/t31-,33+,34+,40-,41-,42-,43?,44-,46+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 746.47 g/mol, XLogP of 10.46, 10 rotatable bonds, 2 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-[[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 is sourced from PubChem (CID 134260093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).