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

C45H64ClNO6 — CID 134260034

IUPAC5-[[(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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C45H64ClNO6/c1-27(2)37-31(48)21-44(33(49)25-47-24-28-9-11-29(46)12-10-28)19-17-40(5)30(38(37)44)13-14-32-41(40,6)18-20-45-26-43(45,8)34(15-16-42(32,45)7)53-36(52)23-39(3,4)22-35(50)51/h9-12,27,30,32-34,47,49H,13-26H2,1-8H3,(H,50,51)/t30-,32+,33-,34+,40-,41-,42-,43?,44+,45+/m1/s1
InChIKeyJUPPJKIYOXQBIN-GBFPZSGFSA-N
MW750.46 g/mol
LogP9.33
Rot. Bonds11

About 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

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 (PubChem CID 134260034) has the molecular formula C45H64ClNO6 and a molecular weight of 750.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID134260034
Molecular FormulaC45H64ClNO6
Molecular Weight750.46 g/mol
Exact Mass749.44
IUPAC Name5-[[(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
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C45H64ClNO6/c1-27(2)37-31(48)21-44(33(49)25-47-24-28-9-11-29(46)12-10-28)19-17-40(5)30(38(37)44)13-14-32-41(40,6)18-20-45-26-43(45,8)34(15-16-42(32,45)7)53-36(52)23-39(3,4)22-35(50)51/h9-12,27,30,32-34,47,49H,13-26H2,1-8H3,(H,50,51)/t30-,32+,33-,34+,40-,41-,42-,43?,44+,45+/m1/s1
InChIKeyJUPPJKIYOXQBIN-GBFPZSGFSA-N
XLogP9.33
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.46
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C6(C)C[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNCc2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 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?
The InChIKey is JUPPJKIYOXQBIN-GBFPZSGFSA-N. The full InChI is InChI=1S/C45H64ClNO6/c1-27(2)37-31(48)21-44(33(49)25-47-24-28-9-11-29(46)12-10-28)19-17-40(5)30(38(37)44)13-14-32-41(40,6)18-20-45-26-43(45,8)34(15-16-42(32,45)7)53-36(52)23-39(3,4)22-35(50)51/h9-12,27,30,32-34,47,49H,13-26H2,1-8H3,(H,50,51)/t30-,32+,33-,34+,40-,41-,42-,43?,44+,45+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 750.46 g/mol, XLogP of 9.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134260034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).