methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C16H19NO7S — CID 11440089

IUPACmethyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCCC(=O)N1
InChIInChI=1S/C16H19NO7S/c1-8-11(18)5-12(19)9-6-25-7-10(15(21)23-2)17-13(20)3-4-24-16(22)14(8)9/h5,10,18-19H,3-4,6-7H2,1-2H3,(H,17,20)/t10-/m0/s1
InChIKeyOFQPTFBFYRYYHK-JTQLQIEISA-N
MW369.40 g/mol
LogP0.86
Rot. Bonds1

About methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 11440089) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
PubChem CID11440089
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namemethyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCCC(=O)N1
InChIInChI=1S/C16H19NO7S/c1-8-11(18)5-12(19)9-6-25-7-10(15(21)23-2)17-13(20)3-4-24-16(22)14(8)9/h5,10,18-19H,3-4,6-7H2,1-2H3,(H,17,20)/t10-/m0/s1
InChIKeyOFQPTFBFYRYYHK-JTQLQIEISA-N
XLogP0.86
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The IUPAC name of methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 11440089) is methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCCC(=O)N1.
What is the InChIKey of methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
The InChIKey is OFQPTFBFYRYYHK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19NO7S/c1-8-11(18)5-12(19)9-6-25-7-10(15(21)23-2)17-13(20)3-4-24-16(22)14(8)9/h5,10,18-19H,3-4,6-7H2,1-2H3,(H,17,20)/t10-/m0/s1.
What are the key properties of methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?
methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 11440089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).