(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone

C36H47Cl2N3O7 — CID 10676235

IUPAC(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C36H47Cl2N3O7/c1-21(2)17-27-34(45)48-28(22(3)32(43)31(38)24-11-8-7-9-12-24)13-10-14-30(42)40-26(19-23-15-16-29(47-6)25(37)18-23)33(44)39-20-36(4,5)35(46)41-27/h7-12,14-16,18,21-22,26-28,31-32,43H,13,17,19-20H2,1-6H3,(H,39,44)(H,40,42)(H,41,46)/b14-10+/t22-,26+,27-,28-,31-,32+/m0/s1
InChIKeyYRLUIEGKKADCLF-WZDDMZRKSA-N
MW704.69 g/mol
LogP4.90
Rot. Bonds9

About (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10676235) has the molecular formula C36H47Cl2N3O7 and a molecular weight of 704.69 g/mol. Its IUPAC name is (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10676235
Molecular FormulaC36H47Cl2N3O7
Molecular Weight704.69 g/mol
Exact Mass703.28
IUPAC Name(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C36H47Cl2N3O7/c1-21(2)17-27-34(45)48-28(22(3)32(43)31(38)24-11-8-7-9-12-24)13-10-14-30(42)40-26(19-23-15-16-29(47-6)25(37)18-23)33(44)39-20-36(4,5)35(46)41-27/h7-12,14-16,18,21-22,26-28,31-32,43H,13,17,19-20H2,1-6H3,(H,39,44)(H,40,42)(H,41,46)/b14-10+/t22-,26+,27-,28-,31-,32+/m0/s1
InChIKeyYRLUIEGKKADCLF-WZDDMZRKSA-N
XLogP4.90
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.69
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10676235) is (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone is COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl.
What is the InChIKey of (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is YRLUIEGKKADCLF-WZDDMZRKSA-N. The full InChI is InChI=1S/C36H47Cl2N3O7/c1-21(2)17-27-34(45)48-28(22(3)32(43)31(38)24-11-8-7-9-12-24)13-10-14-30(42)40-26(19-23-15-16-29(47-6)25(37)18-23)33(44)39-20-36(4,5)35(46)41-27/h7-12,14-16,18,21-22,26-28,31-32,43H,13,17,19-20H2,1-6H3,(H,39,44)(H,40,42)(H,41,46)/b14-10+/t22-,26+,27-,28-,31-,32+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 704.69 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10676235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).