Asebotoxin V

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Basic information

CAS: 33476-74-3
Standard SMILES: CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O
InChIKey: JJRZRLHOOJBTFY-XOMXQSAFSA-N
Molecular formula: C25H40O9
Average molar mass: 484.6 g/mol
Monoisotopic mass: 484.26723285

Overview

Asebotoxin V has been reported in Pieris formosa with data available.

Names & identifiers

Preferred name: Asebotoxin V
IUPAC: [(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-2-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
English name: (14R)-Grayanotoxane-3β,5,6β,7α,10,14,16-heptol 6-acetate 7-propanoate
Molecular formula: C25H40O9
Molecular weight: 484.5797

Names & synonyms

Asebotoxin V33476-74-3Grayanotoxane-3,5,6,7,10,14,16-heptol, 6-acetate 7-propanoate, (3beta,6beta,7alpha,14R)-((1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-2-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) propanoate(1S,2S,3R,4R,6R,8R,9R,10S,13S,14S,16R)-3-(Acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo(11.2.1.0,.0,)hexadecan-2-yl propanoic acid(1S,2S,3R,4R,6R,8R,9R,10S,13S,14S,16R)-3-(Acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0,.0,]hexadecan-2-yl propanoic acid[(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-acetyloxy-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-2-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoateRefChem:114503DTXSID701383640NS00093911(14R)-Grayanotoxane-3β,5,6β,7α,10,14,16-heptol 6-acetate 7-propanoate

Database identifiers

CAS: 33476-74-3
PubChem CID: 75124256
DTXSID

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 154 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 34
Formal charge: 0
Complexity: 874

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Compound notes

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