Simplexin

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

Also Known As: Simplexin|Wikstrotoxin D|Pimelea factor P1|Daphnopsis factor R3|KST-1A1373|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)-|(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one|(2s,3ar,3bs,3cs,4ar,5s,5as,8ar,8br,9r,10ar)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6h-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one|(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-DIHYDROXY-8-(HYDROXYMETHYL)-16-ISOPROPENYL-4,18-DIMETHYL-14-NONYL-9,13,15,19-TETRAOXAHEXACYCLO(12.4.1.01,11.0(SUP 2,6).0(SUP 8,10).0(SUP 12,16))NONADEC-3-EN-5-ONE|(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one|(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one|(2S,3AR,3BS,3CS,4AR,5S,5AS,8AR,8BR,9R,10AR)-5,5A-DIHYDROXY-4A-(HYDROXYMETHYL)-7,9-DIMETHYL-2-NONYL-10A-(PROP-1-EN-2-YL)-3A,3B,3C,4A,5,5A,8A,9,10,10A-DECAHYDRO-6H-2,8B-EPOXYOXIRENO(6,7)AZULENO(5,4-E)(1,3)BENZODIOXOL-6-ONE|5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-nonyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one

Molecular Formula	C30H44O8
Molecular Weight	532.3036 g/mol
LogP	3.32
Topological Polar Surface Area	117.98 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	8
Rotatable Bonds	10
Exact Mass	532.3036
Heavy Atoms	38
Complexity	1056.9

Chemical Identifiers

CAS Number	1404-62-2
SMILES	CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO