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5.alpha.-pregnanolone arachidonate

View entire compound with spectra: 1 MS (GC)

5.alpha.-pregnanolone arachidonate
SpectraBase Compound ID 5kp7o4gsaTv
InChI InChI=1S/C41H64O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(43)44-34-27-29-40(3)33(31-34)23-24-35-37-26-25-36(32(2)42)41(37,4)30-28-38(35)40/h9-10,12-13,15-16,18-19,33-38H,5-8,11,14,17,20-31H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t33-,34?,35-,36+,37-,38-,40-,41+/m0/s1
InChIKey UOBMZBMPGJNZCK-BLPWJMEFSA-N
Mol Weight 605.0 g/mol
Molecular Formula C41H64O3
Exact Mass 604.485546 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JxaM1bUIaoD
Name 5.alpha.-pregnanolone arachidonate
Alternate Name(s) (5alpha)-20-oxopregnan-3-yl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate 5.alpha.-pregnanolone eicosa-5,8,11,14-tetraenoate
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Formula C41H64O3
InChI InChI=1S/C41H64O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(43)44-34-27-29-40(3)33(31-34)23-24-35-37-26-25-36(32(2)42)41(37,4)30-28-38(35)40/h9-10,12-13,15-16,18-19,33-38H,5-8,11,14,17,20-31H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t33-,34?,35-,36+,37-,38-,40-,41+/m0/s1
InChIKey UOBMZBMPGJNZCK-BLPWJMEFSA-N
Molecular Weight 604.960 g/mol
SMILES [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CCC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C4)C)[H])[H])(CC[C@@]1(C(=O)C)[H])[H])C
SPLASH splash10-0006-9320000000-2c418752bea0060551a7
Source of Spectrum KO-16-171-7
Wiley ID 1410508