(5R,8S)-8-ethoxycarbonyloxy-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

C18H21NO10S — CID 54201255

IUPAC(5R,8S)-8-ethoxycarbonyloxy-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
SMILESCCOC(=O)O[C@H]1COC(=O)c2c(C)c(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C18H21NO10S/c1-3-27-18(26)29-13-5-28-17(25)14-8(2)11(20)4-12(21)9(14)6-30-7-10(16(23)24)19-15(13)22/h4,10,13,20-21H,3,5-7H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-/m0/s1
InChIKeyPPKKTAYGWHVSGZ-GWCFXTLKSA-N
MW443.43 g/mol
LogP0.92
Rot. Bonds3

About (5R,8S)-8-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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 54201255) has the molecular formula C18H21NO10S and a molecular weight of 443.43 g/mol. Its IUPAC name is (5R,8S)-8-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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 CID54201255
Molecular FormulaC18H21NO10S
Molecular Weight443.43 g/mol
Exact Mass443.09
IUPAC Name(5R,8S)-8-ethoxycarbonyloxy-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
SMILESCCOC(=O)O[C@H]1COC(=O)c2c(C)c(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C18H21NO10S/c1-3-27-18(26)29-13-5-28-17(25)14-8(2)11(20)4-12(21)9(14)6-30-7-10(16(23)24)19-15(13)22/h4,10,13,20-21H,3,5-7H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-/m0/s1
InChIKeyPPKKTAYGWHVSGZ-GWCFXTLKSA-N
XLogP0.92
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5R,8S)-8-ethoxycarbonyloxy-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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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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 54201255) is (5R,8S)-8-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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 CCOC(=O)O[C@H]1COC(=O)c2c(C)c(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (5R,8S)-8-ethoxycarbonyloxy-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 PPKKTAYGWHVSGZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H21NO10S/c1-3-27-18(26)29-13-5-28-17(25)14-8(2)11(20)4-12(21)9(14)6-30-7-10(16(23)24)19-15(13)22/h4,10,13,20-21H,3,5-7H2,1-2H3,(H,19,22)(H,23,24)/t10-,13-/m0/s1.
What are the key properties of (5R,8S)-8-ethoxycarbonyloxy-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-ethoxycarbonyloxy-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 443.43 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-ethoxycarbonyloxy-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 54201255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).