Neosurugatoxin

CAS Registry Number®

80680-43-9

CAS Name

Neosurugatoxin

Molecular Formula

C30H34BrN5O15

Molecular Mass

784.52

Cite this Page

Neosurugatoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=80680-43-9 (retrieved 2024-11-24) (CAS RN: 80680-43-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1

InChIKey

InChIKey=BQGIDCZWFREXJV-FERWQKPKSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)(=O)[C@@H]3[C@@]4(C=5C(NC4=O)=CC(Br)=CC5)[C@](C)(O)C=6[C@]3(CNC7=C(N6)C(=O)NC(=O)N7)[H]

Canonical SMILES

O=C1NC(=O)C=2N=C3C(CNC2N1)C(C(=O)OC4C(O)C(O)C(O)C(O)C4OC5OCC(O)C(O)C5O)C6(C(=O)NC7=CC(Br)=CC=C76)C3(O)C

Other Names for this Substance

  • D-myo-Inositol, 5-O-β-D-xylopyranosyl-, 4-[(6S,7R,8S,8aR)-6′-bromo-1,1′,2′,3,4,6,8,8a,9,10-decahydro-6-hydroxy-6-methyl-2,2′,4-trioxospiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7(2H),3′-[3H]indole]-8-carboxylate]
  • D-myo-Inositol, 5-O-β-D-xylopyranosyl-, 4-(6′-bromo-1,1′,2′,3,4,6,8,8a,9,10-decahydro-6-hydroxy-6-methyl-2,2′,4-trioxospiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7(2H),3′-[3H]indole]-8-carboxylate), [6S-(6α,7α,8α,8aα)]-
  • Spiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7(2H),3′-[3H]indole], D-myo-inositol deriv.
  • Neosurugatoxin

CAS INSIGHTSTM
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