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

C34H41ClN2O7 — CID 10508182

IUPAC(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-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/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
InChIInChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,30+/m1/s1
InChIKeyYMZVKVLSUBCSND-DWEOSBBHSA-N
MW625.16 g/mol
LogP5.06
Rot. Bonds8

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

(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (PubChem CID 10508182) has the molecular formula C34H41ClN2O7 and a molecular weight of 625.16 g/mol. Its IUPAC name is (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.

Molecular Properties

Compound Name(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
PubChem CID10508182
Molecular FormulaC34H41ClN2O7
Molecular Weight625.16 g/mol
Exact Mass624.26
IUPAC Name(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-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/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
InChIInChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,30+/m1/s1
InChIKeyYMZVKVLSUBCSND-DWEOSBBHSA-N
XLogP5.06
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.16
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-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,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The IUPAC name of (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (CID 10508182) is (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone.
What is the SMILES notation for (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The canonical SMILES for (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-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/C=C/c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl.
What is the InChIKey of (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
The InChIKey is YMZVKVLSUBCSND-DWEOSBBHSA-N. The full InChI is InChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,30+/m1/s1.
What are the key properties of (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone?
(3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone has a molecular weight of 625.16 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R,13E,16R)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-3-phenylprop-2-enyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone is sourced from PubChem (CID 10508182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).