Neosurugatoxin

Name: Neosurugatoxin
Brand: CoreyChem
SKU: CAS:80680-43-9
Price: Contact for pricing USD
Availability: InStock

[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate

Also Known As: Neosurugatoxin|KST-1A8563|(2s,3s,4r,5s)-2,3,4,5-tetrahydroxy-6-(|A-d-xylopyranosyloxy)cyclohexyl(6s,7r,8s,8ar)-6'-bromo-6-hydroxy-6-methyl-2,2',4-trioxo-1,1',2',3,4,6,8,8a,9,10-decahydro-2h-spiro[cyclopenta[e]pyrimido[4,5-b[1,4]diazepine-7,3'-indole]-8-carboxylate|[(2S,3S,4R,5S)-2,3,4,5-Tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate|(2S,3S,4R,5S)-2,3,4,5-Tetrahydroxy-6-(beta-D-xylopyranosyloxy)cyclohexyl (3'R,6S,8S,8aR)-6'-bromo-2,2',4,6-tetrahydroxy-6-methyl-8,8a,9,10-tetrahydro-6H-spiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7,3'-indole]-8-carboxylate|2,3,4,5-Tetrahydroxy-6-(pentopyranosyloxy)cyclohexyl 6'-bromo-2,2',4,6-tetrahydroxy-6-methyl-8,8a,9,10-tetrahydro-6H-spiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7,3'-indole]-8-carboxylate|D-myo-Inositol, 5-O-beta-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-beta-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-(6alpha,7alpha,8alpha,8aalpha))-

CAS: 80680-43-9

Molecular Formula	`C30H34BrN5O15`
Molecular Weight	783.1235 g/mol
LogP	-4.6
Topological Polar Surface Area	325.81 Å²
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	17
Rotatable Bonds	4
Exact Mass	783.1235
Heavy Atoms	51
Complexity	1920.1

Chemical Identifiers

CAS Number	80680-43-9
SMILES	`C[C@]1(C2=NC3=C(NC[C@H]2[C@@H]([C@@]14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6[C@H]([C@H]([C@H]([C@@H](C6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O`

Product Overview

Neosurugatoxin (CAS 80680-43-9), with molecular formula C30H34BrN5O15 and molecular weight 783.1235 g/mol. IUPAC: [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate.

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