ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate

C17H21NO7S — CID 54083538

IUPACethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)O[C@H](C)C(=O)N1
InChIInChI=1S/C17H21NO7S/c1-4-24-16(22)11-7-26-6-10-13(20)5-12(19)8(2)14(10)17(23)25-9(3)15(21)18-11/h5,9,11,19-20H,4,6-7H2,1-3H3,(H,18,21)/t9-,11+/m1/s1
InChIKeyMOUVWLBRDKBKNZ-KOLCDFICSA-N
MW383.42 g/mol
LogP1.25
Rot. Bonds2

About ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate

ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate (PubChem CID 54083538) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate
PubChem CID54083538
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Nameethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)O[C@H](C)C(=O)N1
InChIInChI=1S/C17H21NO7S/c1-4-24-16(22)11-7-26-6-10-13(20)5-12(19)8(2)14(10)17(23)25-9(3)15(21)18-11/h5,9,11,19-20H,4,6-7H2,1-3H3,(H,18,21)/t9-,11+/m1/s1
InChIKeyMOUVWLBRDKBKNZ-KOLCDFICSA-N
XLogP1.25
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate?
The IUPAC name of ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate (CID 54083538) is ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate.
What is the SMILES notation for ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate?
The canonical SMILES for ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate is CCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)O[C@H](C)C(=O)N1.
What is the InChIKey of ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate?
The InChIKey is MOUVWLBRDKBKNZ-KOLCDFICSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-4-24-16(22)11-7-26-6-10-13(20)5-12(19)8(2)14(10)17(23)25-9(3)15(21)18-11/h5,9,11,19-20H,4,6-7H2,1-3H3,(H,18,21)/t9-,11+/m1/s1.
What are the key properties of ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate?
ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,7R)-12,14-dihydroxy-4,15-dimethyl-2,5-dioxo-3-oxa-9-thia-6-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-7-carboxylate is sourced from PubChem (CID 54083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).