4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid

C23H18N2O7S — CID 98206875

IUPAC4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid
SMILESCCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12
InChIInChI=1S/C23H18N2O7S/c1-2-31-13-5-3-4-12-14-15-18(33-19(24)16(14)23(30)32-17(12)13)21(27)25(20(15)26)11-8-6-10(7-9-11)22(28)29/h3-9,14-15,18H,2,24H2,1H3,(H,28,29)/t14-,15+,18-/m1/s1
InChIKeyNOPICRHNQQHTLG-RVKKMQEKSA-N
MW466.47 g/mol
LogP2.26
Rot. Bonds4

About 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid

4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid (PubChem CID 98206875) has the molecular formula C23H18N2O7S and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid.

Molecular Properties

Compound Name4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid
PubChem CID98206875
Molecular FormulaC23H18N2O7S
Molecular Weight466.47 g/mol
Exact Mass466.08
IUPAC Name4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid
SMILESCCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12
InChIInChI=1S/C23H18N2O7S/c1-2-31-13-5-3-4-12-14-15-18(33-19(24)16(14)23(30)32-17(12)13)21(27)25(20(15)26)11-8-6-10(7-9-11)22(28)29/h3-9,14-15,18H,2,24H2,1H3,(H,28,29)/t14-,15+,18-/m1/s1
InChIKeyNOPICRHNQQHTLG-RVKKMQEKSA-N
XLogP2.26
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid?
The IUPAC name of 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid (CID 98206875) is 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid.
What is the SMILES notation for 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid?
The canonical SMILES for 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid is CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12.
What is the InChIKey of 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid?
The InChIKey is NOPICRHNQQHTLG-RVKKMQEKSA-N. The full InChI is InChI=1S/C23H18N2O7S/c1-2-31-13-5-3-4-12-14-15-18(33-19(24)16(14)23(30)32-17(12)13)21(27)25(20(15)26)11-8-6-10(7-9-11)22(28)29/h3-9,14-15,18H,2,24H2,1H3,(H,28,29)/t14-,15+,18-/m1/s1.
What are the key properties of 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid?
4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,13R,17R)-11-amino-6-ethoxy-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]benzoic acid is sourced from PubChem (CID 98206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).