methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate

C17H21NO7S — CID 11234450

IUPACmethyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC(=O)N1
InChIInChI=1S/C17H21NO7S/c1-9-13(23-2)6-12(19)10-7-26-8-11(16(21)24-3)18-14(20)4-5-25-17(22)15(9)10/h6,11,19H,4-5,7-8H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyANZDNIFPOCZQGO-NSHDSACASA-N
MW383.42 g/mol
LogP1.16
Rot. Bonds2

About methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate

methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate (PubChem CID 11234450) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
PubChem CID11234450
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namemethyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC(=O)N1
InChIInChI=1S/C17H21NO7S/c1-9-13(23-2)6-12(19)10-7-26-8-11(16(21)24-3)18-14(20)4-5-25-17(22)15(9)10/h6,11,19H,4-5,7-8H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyANZDNIFPOCZQGO-NSHDSACASA-N
XLogP1.16
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cyclothialidine
CID 164470
Cyclothialidine C
CID 10699166
(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)-3-methylbutanoate
CID 72945350
(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)-4-methylpentanoate
CID 73346516
(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)propanoate
CID 73348002
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355588
(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

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate?
The IUPAC name of methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate (CID 11234450) is methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC(=O)N1.
What is the InChIKey of methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate?
The InChIKey is ANZDNIFPOCZQGO-NSHDSACASA-N. The full InChI is InChI=1S/C17H21NO7S/c1-9-13(23-2)6-12(19)10-7-26-8-11(16(21)24-3)18-14(20)4-5-25-17(22)15(9)10/h6,11,19H,4-5,7-8H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate?
methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylate is sourced from PubChem (CID 11234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).