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Reference substances

Reference substances

IUPAC name:
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl butanoate

Inventory

EC number:
250-567-5
EC name:
(3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl butyrate
CAS number:
31316-20-8
CAS number:
31316-20-8
Synonyms
Names:
(3beta,5z,7e)-9,10-secocholesta-5,7,10(19)-trien-3-yl_butyrate
Identifier:
IUPAC name
[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] butanoate
9,10-secocholesta-5,7,10-trien-3-yl butyrate

Molecular and structural information

Molecular formula:
C31H50O2
Molecular weight:
454.728
SMILES notation:
CCCC(=O)O[C@@H]3C\C(=C\C=C2CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)C)C(=C)CC3
InChl:
InChI=1/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3
Structural formula:
Chemical structure

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