Simplexin
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Simplexin
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CAS No:
1404-62-2
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Formula:
C30H44O8
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Chemical Name:
Simplexin
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Synonyms:
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one,3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-,(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-;Simplexin;(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one;6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one,3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-,[2S-(2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10aβ)]-;Pimelea factor P1;[2S-(2α,3aβ,3bβ,3cβ,4aβ,5β,5aβ,8aα,8bα,9α,10aβ)]-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one;Daphnopsis factor R3;Wikstrotoxin D;57207-89-3
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CAS No:
Computed Properties
Molecular Weight:532.7
XLogP3:4.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:10
Exact Mass:532.30361836
Monoisotopic Mass:532.30361836
Topological Polar Surface Area:118
Heavy Atom Count:38
Complexity:1060
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes