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

C37H47ClN2O9 — CID 10996089

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]3c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O9/c1-21(2)16-30-35(44)47-28(22(3)32-33(49-32)25-13-10-23(19-41)11-14-25)8-7-9-31(42)40-27(18-24-12-15-29(46-6)26(38)17-24)34(43)39-20-37(4,5)36(45)48-30/h7,9-15,17,21-22,27-28,30,32-33,41H,8,16,18-20H2,1-6H3,(H,39,43)(H,40,42)/b9-7+/t22-,27+,28-,30-,32-,33-/m0/s1
InChIKeyBJQZYQDJLBATMX-RPSABYHKSA-N
MW699.24 g/mol
LogP4.62
Rot. Bonds9

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10996089) has the molecular formula C37H47ClN2O9 and a molecular weight of 699.24 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10996089
Molecular FormulaC37H47ClN2O9
Molecular Weight699.24 g/mol
Exact Mass698.30
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]3c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O9/c1-21(2)16-30-35(44)47-28(22(3)32-33(49-32)25-13-10-23(19-41)11-14-25)8-7-9-31(42)40-27(18-24-12-15-29(46-6)26(38)17-24)34(43)39-20-37(4,5)36(45)48-30/h7,9-15,17,21-22,27-28,30,32-33,41H,8,16,18-20H2,1-6H3,(H,39,43)(H,40,42)/b9-7+/t22-,27+,28-,30-,32-,33-/m0/s1
InChIKeyBJQZYQDJLBATMX-RPSABYHKSA-N
XLogP4.62
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.24
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10996089) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]3c3ccc(CO)cc3)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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is BJQZYQDJLBATMX-RPSABYHKSA-N. The full InChI is InChI=1S/C37H47ClN2O9/c1-21(2)16-30-35(44)47-28(22(3)32-33(49-32)25-13-10-23(19-41)11-14-25)8-7-9-31(42)40-27(18-24-12-15-29(46-6)26(38)17-24)34(43)39-20-37(4,5)36(45)48-30/h7,9-15,17,21-22,27-28,30,32-33,41H,8,16,18-20H2,1-6H3,(H,39,43)(H,40,42)/b9-7+/t22-,27+,28-,30-,32-,33-/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-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]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 699.24 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2S,3S)-3-[4-(hydroxymethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10996089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).