chempirical

Nosiheptide

C51H43N13O12S6CAS 56377-79-81222.34 g/mol

Open in Covalent MOL file
HNOSNHONSONHHOONHNSONHOHOOHNOSNHOSNNSNH2NO
AlcoholAlkeneEsterLactonePhenolSulfide

Properties

Molecular formula
C51H43N13O12S6
Molar mass
1222.34 g/mol
Exact mass
1221.1478 Da
Melting point
310–320 °C (decomposes)
logP
9.07Crippen estimate
Polar surface area
404.2 Ų
H-bond donors / acceptors
11 / 24
Rotatable bonds
5

Identifiers

CAS number
56377-79-8
SMILES
C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=CC)c2nc(cs2)C(O)=NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(N=C(O)c4csc2n4)c2nc-3cs2)n1)C(=N)O
InChIKey
OQAOHXRUMXWDLQ-UHFFFAOYSA-N
InChI
InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 4-Thiazolecarboxamide, N-[1-(aminocarbonyl)ethenyl]-2-[(11S,14Z,21S,23S,29S)-14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-[(1R)-1-hydroxyethyl]-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]-
  • 30,32-Imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontine, nosiheptide deriv.
  • N-[1-(Aminocarbonyl)ethenyl]-2-[(11S,14Z,21S,23S,29S)-14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-[(1R)-1-hydroxyethyl]-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]-4-thiazolecarboxamide
  • Multhiomycin
  • Multiomycin
  • [11S-[11R*(S*),14Z,21R*,23R*,29R*]]-N-[1-(Aminocarbonyl)ethenyl]-2-[14-ethylidene-9,10,11,12,13,14,19,20,21,22,23,24,26,33,35,36-hexadecahydro-3,23-dihydroxy-11-(1-hydroxyethyl)-31-methyl-9,12,19,24,33,43-hexaoxo-30,32-imino-8,5:18,15:40,37-trinitrilo-21,36-([2,4]-endo-thiazolomethanimino)-5H,15H,37H-pyrido[3,2-w][2,11,21,27,31,7,14,17]benzoxatetrathiatriazacyclohexatriacontin-2-yl]-4-thiazolecarboxamide
  • Primofax
  • RP 9671
  • NSC 307240

Work with Nosiheptide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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