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

C41H56ClN3O8 — CID 11735325

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCCN(CC)Cc1ccc([C@H]2O[C@@H]2[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C41H56ClN3O8/c1-9-45(10-2)23-27-14-17-29(18-15-27)37-36(53-37)26(5)32-12-11-13-35(46)44-31(22-28-16-19-33(50-8)30(42)21-28)38(47)43-24-41(6,7)40(49)52-34(20-25(3)4)39(48)51-32/h11,13-19,21,25-26,31-32,34,36-37H,9-10,12,20,22-24H2,1-8H3,(H,43,47)(H,44,46)/b13-11+/t26-,31+,32-,34-,36+,37+/m0/s1
InChIKeyIRFZETIBOKTSFZ-MQBUIIJTSA-N
MW754.36 g/mol
LogP5.97
Rot. Bonds12

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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 11735325) has the molecular formula C41H56ClN3O8 and a molecular weight of 754.36 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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 CID11735325
Molecular FormulaC41H56ClN3O8
Molecular Weight754.36 g/mol
Exact Mass753.38
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)phenyl]oxiran-2-yl]ethyl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILESCCN(CC)Cc1ccc([C@H]2O[C@@H]2[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C41H56ClN3O8/c1-9-45(10-2)23-27-14-17-29(18-15-27)37-36(53-37)26(5)32-12-11-13-35(46)44-31(22-28-16-19-33(50-8)30(42)21-28)38(47)43-24-41(6,7)40(49)52-34(20-25(3)4)39(48)51-32/h11,13-19,21,25-26,31-32,34,36-37H,9-10,12,20,22-24H2,1-8H3,(H,43,47)(H,44,46)/b13-11+/t26-,31+,32-,34-,36+,37+/m0/s1
InChIKeyIRFZETIBOKTSFZ-MQBUIIJTSA-N
XLogP5.97
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.36
LogP ≤ 55.97
H-Bond Donors ≤ 52
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-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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 11735325) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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 CCN(CC)Cc1ccc([C@H]2O[C@@H]2[C@@H](C)[C@@H]2C/C=C/C(=O)N[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)NCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O2)cc1.
What is the InChIKey of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)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 IRFZETIBOKTSFZ-MQBUIIJTSA-N. The full InChI is InChI=1S/C41H56ClN3O8/c1-9-45(10-2)23-27-14-17-29(18-15-27)37-36(53-37)26(5)32-12-11-13-35(46)44-31(22-28-16-19-33(50-8)30(42)21-28)38(47)43-24-41(6,7)40(49)52-34(20-25(3)4)39(48)51-32/h11,13-19,21,25-26,31-32,34,36-37H,9-10,12,20,22-24H2,1-8H3,(H,43,47)(H,44,46)/b13-11+/t26-,31+,32-,34-,36+,37+/m0/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(1S)-1-[(2R,3R)-3-[4-(diethylaminomethyl)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-[(2R,3R)-3-[4-(diethylaminomethyl)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 754.36 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 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-[(2R,3R)-3-[4-(diethylaminomethyl)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 11735325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).