(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

C37H47ClN2O8 — CID 10952536

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O8/c1-21(2)16-30-35(43)46-28(23(4)32-33(48-32)25-11-8-10-22(3)17-25)12-9-13-31(41)40-27(19-24-14-15-29(45-7)26(38)18-24)34(42)39-20-37(5,6)36(44)47-30/h8-11,13-15,17-18,21,23,27-28,30,32-33H,12,16,19-20H2,1-7H3,(H,39,42)(H,40,41)/b13-9+/t23-,27+,28-,30-,32+,33+/m0/s1
InChIKeyPMEGZJOHOUEDPF-FJWWEKHYSA-N
MW683.24 g/mol
LogP5.43
Rot. Bonds8

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10952536) has the molecular formula C37H47ClN2O8 and a molecular weight of 683.24 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10952536
Molecular FormulaC37H47ClN2O8
Molecular Weight683.24 g/mol
Exact Mass682.30
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCOc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O8/c1-21(2)16-30-35(43)46-28(23(4)32-33(48-32)25-11-8-10-22(3)17-25)12-9-13-31(41)40-27(19-24-14-15-29(45-7)26(38)18-24)34(42)39-20-37(5,6)36(44)47-30/h8-11,13-15,17-18,21,23,27-28,30,32-33H,12,16,19-20H2,1-7H3,(H,39,42)(H,40,41)/b13-9+/t23-,27+,28-,30-,32+,33+/m0/s1
InChIKeyPMEGZJOHOUEDPF-FJWWEKHYSA-N
XLogP5.43
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.24
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10952536) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3cccc(C)c3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl.
What is the InChIKey of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is PMEGZJOHOUEDPF-FJWWEKHYSA-N. The full InChI is InChI=1S/C37H47ClN2O8/c1-21(2)16-30-35(43)46-28(23(4)32-33(48-32)25-11-8-10-22(3)17-25)12-9-13-31(41)40-27(19-24-14-15-29(45-7)26(38)18-24)34(42)39-20-37(5,6)36(44)47-30/h8-11,13-15,17-18,21,23,27-28,30,32-33H,12,16,19-20H2,1-7H3,(H,39,42)(H,40,41)/b13-9+/t23-,27+,28-,30-,32+,33+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 683.24 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10952536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).