SPN

SPEROIDENONE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count113
Chiral Atom Count0
Bond Count112
Aromatic Bond Count0
2D diagram of SPN
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Chemical Component Summary

NameSPEROIDENONE
Systematic Name (OpenEye OEToolkits)(13E,19E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-5,9,13,19,26,30-hexaen-3-one
FormulaC41 H70 O2
Molecular Weight594.993
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCCCC(=C/CCC(C)CC\C=C(/C)CC\C=C(/C)C)/C)C(OC)(C)C
SMILESCACTVS3.341COC(C)(C)C(=O)CC=C(C)CCC=C(C)CCC=C(C)CCCCC(C)=CCC[CH](C)CCC=C(C)CCC=C(C)C
SMILESOpenEye OEToolkits1.5.0CC(CCC=C(C)CCCCC(=CCCC(=CCCC(=CCC(=O)C(C)(C)OC)C)C)C)CCC=C(C)CCC=C(C)C
Canonical SMILESCACTVS3.341 COC(C)(C)C(=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCCC\C(C)=C\CC[C@H](C)CC\C=C(/C)CCC=C(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 CC(CC\C=C(/C)\CCCC/C(=C/CCC(=CCCC(=CCC(=O)C(C)(C)OC)C)C)/C)CCC=C(C)CCC=C(C)C
InChIInChI1.03 InChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h19,23-25,29,31,37H,12-18,20-22,26-28,30,32H2,1-11H3/b34-23+,35-24+,36-25+,38-29+,39-31+/t37-/m0/s1
InChIKeyInChI1.03 GWQAMGYOEYXWJF-YCDPMLDASA-N

Related Resource References

Resource NameReference
PubChem 52941753