methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C30H23Cl3N2O6S — CID 99673958

About methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 99673958) has the molecular formula C30H23Cl3N2O6S and a molecular weight of 645.95 g/mol. Its IUPAC name is methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• PubChem CID: 99673958
• Molecular Formula: C30H23Cl3N2O6S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 644.03
• IUPAC Name: methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n12
• InChI: InChI=1S/C30H23Cl3N2O6S/c1-30-24(28(37)39-3)25(18-6-4-5-7-22(18)41-30)35-27(36)23(42-29(35)34-30)11-15-8-9-21(38-2)16(10-15)14-40-26-19(32)12-17(31)13-20(26)33/h4-13,24-25H,14H2,1-3H3/b23-11+/t24-,25+,30+/m0/s1
• InChIKey: TUIYLHWYNGWNKU-YTUOGCLISA-N
• XLogP: 5.41
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The IUPAC name of methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 99673958) is methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

What is the SMILES notation for methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The canonical SMILES for methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)c(COc4c(Cl)cc(Cl)cc4Cl)c3)c(=O)n12.

What is the InChIKey of methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

The InChIKey is TUIYLHWYNGWNKU-YTUOGCLISA-N. The full InChI is InChI=1S/C30H23Cl3N2O6S/c1-30-24(28(37)39-3)25(18-6-4-5-7-22(18)41-30)35-27(36)23(42-29(35)34-30)11-15-8-9-21(38-2)16(10-15)14-40-26-19(32)12-17(31)13-20(26)33/h4-13,24-25H,14H2,1-3H3/b23-11+/t24-,25+,30+/m0/s1.

What are the key properties of methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?

methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 645.95 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,9R,13E,16R)-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 99673958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).