methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

C18H23NO7S — CID 74969457

IUPACmethyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)C1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=O)N1
InChIInChI=1S/C18H23NO7S/c1-10-14(24-2)7-13(20)11-8-27-9-12(17(22)25-3)19-15(21)5-4-6-26-18(23)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,21)
InChIKeyVQMFDTZKGBVVKZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.55
Rot. Bonds2

About methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (PubChem CID 74969457) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
PubChem CID74969457
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Namemethyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)C1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=O)N1
InChIInChI=1S/C18H23NO7S/c1-10-14(24-2)7-13(20)11-8-27-9-12(17(22)25-3)19-15(21)5-4-6-26-18(23)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,21)
InChIKeyVQMFDTZKGBVVKZ-UHFFFAOYSA-N
XLogP1.55
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate with MolForge

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Related Compounds

methyl (5R)-19-hydroxy-17-methoxy-16-methyl-14-oxo-7-sulfanylidene-13-oxa-3-thia-6-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-5-carboxylate
CID 11236056
(5R)-18-hydroxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbothioamide
CID 54154054
(5R)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CID 11362956
(5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide
CID 54148679
dimethyl (5R,9S)-16-hydroxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 54247589
(5R,10S)-17-hydroxy-10-(hydroxymethyl)-15-methoxy-14-methyl-12-oxo-N-prop-2-ynyl-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxamide
CID 86750111
methyl (5R,8R)-14,16-dihydroxy-13-methyl-8-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
CID 15975948
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
(5R)-15-chloro-18-hydroxy-16-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CID 52936500
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
methyl (5R,10S)-10-acetyloxy-17-hydroxy-15-methoxy-2,14-dimethyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
CID 86750110
dimethyl (5R,9S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5,9-dicarboxylate
CID 56610338

Frequently Asked Questions

What is the IUPAC name of methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The IUPAC name of methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (CID 74969457) is methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.
What is the SMILES notation for methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The canonical SMILES for methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is COC(=O)C1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=O)N1.
What is the InChIKey of methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The InChIKey is VQMFDTZKGBVVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-10-14(24-2)7-13(20)11-8-27-9-12(17(22)25-3)19-15(21)5-4-6-26-18(23)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,21).
What are the key properties of methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-hydroxy-15-methoxy-14-methyl-7,12-dioxo-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is sourced from PubChem (CID 74969457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).