(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C30H23Cl3N2O5S — CID 129443890

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

(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 129443890) has the molecular formula C30H23Cl3N2O5S and a molecular weight of 629.95 g/mol. Its IUPAC name is (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

• Compound Name: (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
• PubChem CID: 129443890
• Molecular Formula: C30H23Cl3N2O5S
• Molecular Weight: 629.95 g/mol
• Exact Mass: 628.04
• IUPAC Name: (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
• SMILES: COc1ccc(C=c2sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)cc1COc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C30H23Cl3N2O5S/c1-15(36)25-26-19-6-4-5-7-23(19)40-30(25,2)34-29-35(26)28(37)24(41-29)11-16-8-9-22(38-3)17(10-16)14-39-27-20(32)12-18(31)13-21(27)33/h4-13,25-26H,14H2,1-3H3/t25-,26+,30-/m1/s1
• InChIKey: QDIYTDCLESPBNC-DIIXFEDBSA-N
• XLogP: 5.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 129443890) is (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

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

The canonical SMILES for (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is COc1ccc(C=c2sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)cc1COc1c(Cl)cc(Cl)cc1Cl.

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

The InChIKey is QDIYTDCLESPBNC-DIIXFEDBSA-N. The full InChI is InChI=1S/C30H23Cl3N2O5S/c1-15(36)25-26-19-6-4-5-7-23(19)40-30(25,2)34-29-35(26)28(37)24(41-29)11-16-8-9-22(38-3)17(10-16)14-39-27-20(32)12-18(31)13-21(27)33/h4-13,25-26H,14H2,1-3H3/t25-,26+,30-/m1/s1.

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

(1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 629.95 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,16R)-16-acetyl-13-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 129443890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).