OTK

(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate

Created: 2010-06-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count9
Bond Count76
Aromatic Bond Count0
2D diagram of OTK
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Chemical Component Summary

Name(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
Systematic Name (OpenEye OEToolkits)[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
FormulaC26 H38 O10
Molecular Weight510.574
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3OC2C1C(C)C(OC(=O)\C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C3(O)C)C
SMILESCACTVS3.370CCCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](OC(=O)C(C)=CC)[CH](C)[CH]2[CH]3OC(=O)[C](C)(O)[C]13O
SMILESOpenEye OEToolkits1.7.0CCCC(=O)OC1CC(C2CC(C(C2C3C1(C(C(=O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C
Canonical SMILESCACTVS3.370 CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O
Canonical SMILESOpenEye OEToolkits1.7.0 CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H]([C@@H]([C@H]2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C
InChIInChI1.03 InChI=1S/C26H38O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,14,16-18,20-21,31-32H,8,10-12H2,1-7H3/b13-9-/t14-,16-,17+,18-,20+,21-,24-,25+,26+/m0/s1
InChIKeyInChI1.03 INROUDCDOCKFKL-SBRSFKGSSA-N

Related Resource References

Resource NameReference
PubChem 11706171
ChEMBL CHEMBL372254