methyl (5R,8S)-8-acetamido-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

C18H22N2O8S — CID 11430237

IUPACmethyl (5R,8S)-8-acetamido-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)OC[C@H](NC(C)=O)C(=O)N1
InChIInChI=1S/C18H22N2O8S/c1-8-13(22)4-14(23)10-6-29-7-12(17(25)27-3)20-16(24)11(19-9(2)21)5-28-18(26)15(8)10/h4,11-12,22-23H,5-7H2,1-3H3,(H,19,21)(H,20,24)/t11-,12-/m0/s1
InChIKeySKNPMWFVVSRGRN-RYUDHWBXSA-N
MW426.45 g/mol
LogP-0.03
Rot. Bonds2

About methyl (5R,8S)-8-acetamido-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,8S)-8-acetamido-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 11430237) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl (5R,8S)-8-acetamido-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,8S)-8-acetamido-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 CID11430237
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Namemethyl (5R,8S)-8-acetamido-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)OC[C@H](NC(C)=O)C(=O)N1
InChIInChI=1S/C18H22N2O8S/c1-8-13(22)4-14(23)10-6-29-7-12(17(25)27-3)20-16(24)11(19-9(2)21)5-28-18(26)15(8)10/h4,11-12,22-23H,5-7H2,1-3H3,(H,19,21)(H,20,24)/t11-,12-/m0/s1
InChIKeySKNPMWFVVSRGRN-RYUDHWBXSA-N
XLogP-0.03
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (5R,8S)-8-acetamido-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

Cyclothialidine
CID 164470
Cyclothialidine C
CID 10699166
(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxypropanoyl)-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
CID 443601
Fibrostatin A
CID 56293
Fibrostatin E
CID 56294
Fibrostatin F
CID 56295
Fibrostatin C
CID 56296
Fibrostatin B
CID 56297
Fibrostatin D
CID 24837310
GR 122222X
CID 5748227
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 76328164
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylsulfanylbutanoate
CID 76331844

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8S)-8-acetamido-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,8S)-8-acetamido-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 11430237) is methyl (5R,8S)-8-acetamido-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,8S)-8-acetamido-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,8S)-8-acetamido-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)OC[C@H](NC(C)=O)C(=O)N1.
What is the InChIKey of methyl (5R,8S)-8-acetamido-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 SKNPMWFVVSRGRN-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-8-13(22)4-14(23)10-6-29-7-12(17(25)27-3)20-16(24)11(19-9(2)21)5-28-18(26)15(8)10/h4,11-12,22-23H,5-7H2,1-3H3,(H,19,21)(H,20,24)/t11-,12-/m0/s1.
What are the key properties of methyl (5R,8S)-8-acetamido-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,8S)-8-acetamido-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 426.45 g/mol, XLogP of -0.03, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,8S)-8-acetamido-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 11430237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).