methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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

C25H23N3O7S — CID 51703910

About methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 51703910) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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: 51703910
• Molecular Formula: C25H23N3O7S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.13
• IUPAC Name: methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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(OCC(N)=O)c(OC)c3)c(=O)n12
• InChI: InChI=1S/C25H23N3O7S/c1-25-20(23(31)33-3)21(14-6-4-5-7-15(14)35-25)28-22(30)18(36-24(28)27-25)11-13-8-9-16(17(10-13)32-2)34-12-19(26)29/h4-11,20-21H,12H2,1-3H3,(H2,26,29)/b18-11-/t20-,21+,25-/m0/s1
• InChIKey: VNEXOPJERHWLAC-UMNZAIICSA-N
• XLogP: 0.73
• TPSA: 131.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 51703910) is methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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(OCC(N)=O)c(OC)c3)c(=O)n12.

What is the InChIKey of methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 VNEXOPJERHWLAC-UMNZAIICSA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-25-20(23(31)33-3)21(14-6-4-5-7-15(14)35-25)28-22(30)18(36-24(28)27-25)11-13-8-9-16(17(10-13)32-2)34-12-19(26)29/h4-11,20-21H,12H2,1-3H3,(H2,26,29)/b18-11-/t20-,21+,25-/m0/s1.

What are the key properties of methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 509.54 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,9S,13Z,16R)-13-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]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 51703910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).