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CHEBI:46139 - (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL

Default Structure
ChEBI IDCHEBI:46139
ChEBI Name(1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC27H40O3
Net Charge0
Average Mass412.614
Monoisotopic Mass412.29775
SMILES[H]OC(C#CC([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])/C(=C([H])\C([H])=C3/C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChIInChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1
InChIKeyBUDPDEVHCQIFNU-PUBYVPDWSA-N
ChEBI Ontology
Outgoing Relation(s)
(1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL (CHEBI:46139) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOLPDBeChem
(1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-trien-23-yne-1,3,25-triolPDBeChem
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