(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid

C21H22N2O11S2 — CID 67784192

IUPAC(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
SMILESCc1c(O)cc(O)c2c1C(=O)OC[C@H](NS(=O)(=O)c1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H22N2O11S2/c1-9-15(25)5-16(26)11-7-35-8-13(20(29)30)22-19(28)12(6-34-21(31)18(9)11)23-36(32,33)10-2-3-14(24)17(27)4-10/h2-5,12-13,23-27H,6-8H2,1H3,(H,22,28)(H,29,30)/t12-,13-/m0/s1
InChIKeyCZMOGTQIJXDUBK-STQMWFEESA-N
MW542.54 g/mol
LogP0.14
Rot. Bonds4

About (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid

(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (PubChem CID 67784192) has the molecular formula C21H22N2O11S2 and a molecular weight of 542.54 g/mol. Its IUPAC name is (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
PubChem CID67784192
Molecular FormulaC21H22N2O11S2
Molecular Weight542.54 g/mol
Exact Mass542.07
IUPAC Name(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
SMILESCc1c(O)cc(O)c2c1C(=O)OC[C@H](NS(=O)(=O)c1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H22N2O11S2/c1-9-15(25)5-16(26)11-7-35-8-13(20(29)30)22-19(28)12(6-34-21(31)18(9)11)23-36(32,33)10-2-3-14(24)17(27)4-10/h2-5,12-13,23-27H,6-8H2,1H3,(H,22,28)(H,29,30)/t12-,13-/m0/s1
InChIKeyCZMOGTQIJXDUBK-STQMWFEESA-N
XLogP0.14
TPSA219.79 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 50.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid with MolForge

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Related Compounds

methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
CID 74969457
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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (CID 67784192) is (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid is Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NS(=O)(=O)c1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)O)CSC2.
What is the InChIKey of (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The InChIKey is CZMOGTQIJXDUBK-STQMWFEESA-N. The full InChI is InChI=1S/C21H22N2O11S2/c1-9-15(25)5-16(26)11-7-35-8-13(20(29)30)22-19(28)12(6-34-21(31)18(9)11)23-36(32,33)10-2-3-14(24)17(27)4-10/h2-5,12-13,23-27H,6-8H2,1H3,(H,22,28)(H,29,30)/t12-,13-/m0/s1.
What are the key properties of (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
(5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid has a molecular weight of 542.54 g/mol, XLogP of 0.14, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[(3,4-dihydroxyphenyl)sulfonylamino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid is sourced from PubChem (CID 67784192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).