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

C36H45ClN2O8 — CID 10952485

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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=C/c3ccc(O)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C36H45ClN2O8/c1-22(2)18-31-34(43)46-29(23(3)10-11-24-12-15-26(40)16-13-24)8-7-9-32(41)39-28(20-25-14-17-30(45-6)27(37)19-25)33(42)38-21-36(4,5)35(44)47-31/h7,9-17,19,22-23,28-29,31,40H,8,18,20-21H2,1-6H3,(H,38,42)(H,39,41)/b9-7+,11-10+/t23-,28-,29+,31+/m1/s1
InChIKeyPZHSEYOXVWTRJX-TXBYVKRRSA-N
MW669.22 g/mol
LogP5.40
Rot. Bonds8

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10952485) has the molecular formula C36H45ClN2O8 and a molecular weight of 669.22 g/mol. Its IUPAC name is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10952485
Molecular FormulaC36H45ClN2O8
Molecular Weight669.22 g/mol
Exact Mass668.29
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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=C/c3ccc(O)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C36H45ClN2O8/c1-22(2)18-31-34(43)46-29(23(3)10-11-24-12-15-26(40)16-13-24)8-7-9-32(41)39-28(20-25-14-17-30(45-6)27(37)19-25)33(42)38-21-36(4,5)35(44)47-31/h7,9-17,19,22-23,28-29,31,40H,8,18,20-21H2,1-6H3,(H,38,42)(H,39,41)/b9-7+,11-10+/t23-,28-,29+,31+/m1/s1
InChIKeyPZHSEYOXVWTRJX-TXBYVKRRSA-N
XLogP5.40
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.22
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10952485) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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=C/c3ccc(O)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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is PZHSEYOXVWTRJX-TXBYVKRRSA-N. The full InChI is InChI=1S/C36H45ClN2O8/c1-22(2)18-31-34(43)46-29(23(3)10-11-24-12-15-26(40)16-13-24)8-7-9-32(41)39-28(20-25-14-17-30(45-6)27(37)19-25)33(42)38-21-36(4,5)35(44)47-31/h7,9-17,19,22-23,28-29,31,40H,8,18,20-21H2,1-6H3,(H,38,42)(H,39,41)/b9-7+,11-10+/t23-,28-,29+,31+/m1/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-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-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 669.22 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 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]-16-[(E,2R)-4-(4-hydroxyphenyl)but-3-en-2-yl]-6,6-dimethyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10952485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).