DBK

(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate

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

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Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count7
Bond Count98
Aromatic Bond Count0
2D diagram of DBK
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Chemical Component Summary

Name(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
Systematic Name (OpenEye OEToolkits)[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] dodecanoate
FormulaC34 H52 O10
Molecular Weight620.771
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C)C
SMILESCACTVS3.370CCCCCCCCCCCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]13O)C
SMILESOpenEye OEToolkits1.7.0CCCCCCCCCCCC(=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 CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]13O)C
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCCCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[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/C34H52O10/c1-8-10-11-12-13-14-15-16-17-18-27(36)42-26-20-32(6,44-23(5)35)24-19-25(41-30(37)21(3)9-2)22(4)28(24)29-34(26,40)33(7,39)31(38)43-29/h9,24-26,29,39-40H,8,10-20H2,1-7H3/b21-9-/t24-,25+,26-,29-,32-,33+,34+/m0/s1
InChIKeyInChI1.03 PTOLDSROGFHZGU-VFCZBPRFSA-N

Related Resource References

Resource NameReference
PubChem 49866893