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

C22H16N2O6S — CID 98201298

IUPACmethyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](SC(N)=C3C(=O)Oc4ccccc4[C@@H]32)C1=O
InChIInChI=1S/C22H16N2O6S/c1-29-21(27)10-6-2-4-8-12(10)24-19(25)15-14-11-7-3-5-9-13(11)30-22(28)16(14)18(23)31-17(15)20(24)26/h2-9,14-15,17H,23H2,1H3/t14-,15+,17+/m1/s1
InChIKeyVDJYLKBQDGNOHS-VYDXJSESSA-N
MW436.45 g/mol
LogP1.95
Rot. Bonds2

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

methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate (PubChem CID 98201298) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate
PubChem CID98201298
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Namemethyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](SC(N)=C3C(=O)Oc4ccccc4[C@@H]32)C1=O
InChIInChI=1S/C22H16N2O6S/c1-29-21(27)10-6-2-4-8-12(10)24-19(25)15-14-11-7-3-5-9-13(11)30-22(28)16(14)18(23)31-17(15)20(24)26/h2-9,14-15,17H,23H2,1H3/t14-,15+,17+/m1/s1
InChIKeyVDJYLKBQDGNOHS-VYDXJSESSA-N
XLogP1.95
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate?
The IUPAC name of methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate (CID 98201298) is methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate.
What is the SMILES notation for methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate?
The canonical SMILES for methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](SC(N)=C3C(=O)Oc4ccccc4[C@@H]32)C1=O.
What is the InChIKey of methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate?
The InChIKey is VDJYLKBQDGNOHS-VYDXJSESSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-29-21(27)10-6-2-4-8-12(10)24-19(25)15-14-11-7-3-5-9-13(11)30-22(28)16(14)18(23)31-17(15)20(24)26/h2-9,14-15,17H,23H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate?
methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate has a molecular weight of 436.45 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,13S,17R)-11-amino-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,10-tetraen-15-yl]benzoate is sourced from PubChem (CID 98201298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).