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

C37H47ClN2O8 — CID 11828569

IUPAC(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O8/c1-23(2)18-32-35(44)47-30(24(3)10-11-25-12-14-26(21-41)15-13-25)8-7-9-33(42)40-29(20-27-16-17-31(46-6)28(38)19-27)34(43)39-22-37(4,5)36(45)48-32/h7,9-17,19,23-24,29-30,32,41H,8,18,20-22H2,1-6H3,(H,39,43)(H,40,42)/b9-7+,11-10+/t24-,29-,30+,32+/m1/s1
InChIKeyMNTLPTHGONDRRO-IPSLASCGSA-N
MW683.24 g/mol
LogP5.19
Rot. Bonds9

About (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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 11828569) 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]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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 CID11828569
Molecular FormulaC37H47ClN2O8
Molecular Weight683.24 g/mol
Exact Mass682.30
IUPAC Name(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl
InChIInChI=1S/C37H47ClN2O8/c1-23(2)18-32-35(44)47-30(24(3)10-11-25-12-14-26(21-41)15-13-25)8-7-9-33(42)40-29(20-27-16-17-31(46-6)28(38)19-27)34(43)39-22-37(4,5)36(45)48-32/h7,9-17,19,23-24,29-30,32,41H,8,18,20-22H2,1-6H3,(H,39,43)(H,40,42)/b9-7+,11-10+/t24-,29-,30+,32+/m1/s1
InChIKeyMNTLPTHGONDRRO-IPSLASCGSA-N
XLogP5.19
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.24
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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 11828569) is (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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(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-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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 MNTLPTHGONDRRO-IPSLASCGSA-N. The full InChI is InChI=1S/C37H47ClN2O8/c1-23(2)18-32-35(44)47-30(24(3)10-11-25-12-14-26(21-41)15-13-25)8-7-9-33(42)40-29(20-27-16-17-31(46-6)28(38)19-27)34(43)39-22-37(4,5)36(45)48-32/h7,9-17,19,23-24,29-30,32,41H,8,18,20-22H2,1-6H3,(H,39,43)(H,40,42)/b9-7+,11-10+/t24-,29-,30+,32+/m1/s1.
What are the key properties of (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-[(E,2R)-4-[4-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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 683.24 g/mol, XLogP of 5.19, 9 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-(hydroxymethyl)phenyl]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 11828569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).