methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate

C24H20N2O8S — CID 98199416

IUPACmethyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)c1
InChIInChI=1S/C24H20N2O8S/c1-31-13-8-7-10(23(29)33-3)9-12(13)26-21(27)16-15-11-5-4-6-14(32-2)18(11)34-24(30)17(15)20(25)35-19(16)22(26)28/h4-9,15-16,19H,25H2,1-3H3/t15-,16+,19-/m1/s1
InChIKeyZUXBWOKXELQEJF-JTDSTZFVSA-N
MW496.50 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate

methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate (PubChem CID 98199416) has the molecular formula C24H20N2O8S and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate
PubChem CID98199416
Molecular FormulaC24H20N2O8S
Molecular Weight496.50 g/mol
Exact Mass496.09
IUPAC Namemethyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)c1
InChIInChI=1S/C24H20N2O8S/c1-31-13-8-7-10(23(29)33-3)9-12(13)26-21(27)16-15-11-5-4-6-14(32-2)18(11)34-24(30)17(15)20(25)35-19(16)22(26)28/h4-9,15-16,19H,25H2,1-3H3/t15-,16+,19-/m1/s1
InChIKeyZUXBWOKXELQEJF-JTDSTZFVSA-N
XLogP1.97
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate (CID 98199416) is methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)c1.
What is the InChIKey of methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate?
The InChIKey is ZUXBWOKXELQEJF-JTDSTZFVSA-N. The full InChI is InChI=1S/C24H20N2O8S/c1-31-13-8-7-10(23(29)33-3)9-12(13)26-21(27)16-15-11-5-4-6-14(32-2)18(11)34-24(30)17(15)20(25)35-19(16)22(26)28/h4-9,15-16,19H,25H2,1-3H3/t15-,16+,19-/m1/s1.
What are the key properties of methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate?
methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate has a molecular weight of 496.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-4-methoxybenzoate is sourced from PubChem (CID 98199416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).