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ESTRA-1,3,5(10)-TRIENE-3,16.ALPHA.,17.ALPHA.-TRIOL(3,16.ALPHA.,17.ALPHA.-TRI-ACETATE)
SpectraBase Compound ID 1tYd1nmsezT
InChI InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22-,23-,24+/m1/s1
InChIKey DKZPDNPWKHTWCC-XOJBGPSCSA-N
Mol Weight 414.5 g/mol
Molecular Formula C24H30O6
Exact Mass 414.204239 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FfLE3IjbYYr
Name ESTRA-1,3,5(10)-TRIENE-3,16.ALPHA.,17.ALPHA.-TRIOL(3,16.ALPHA.,17.ALPHA.-TRI-ACETATE)
CAS Registry Number 2236-33-1
Copyright Copyright © 2011-2024 Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 414.204238680 u
Formula C24H30O6
InChI InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19-,20-,21+,22-,23-,24+/m1/s1
InChIKey DKZPDNPWKHTWCC-XOJBGPSCSA-N
Molecular Weight 414.498 g/mol
Nominal Mass 414 u
Number of Peaks 75
SMILES c1(ccc2[C@]3(CC[C@@]4([C@@]([C@@](C[C@]4([C@@]3(CCc2c1)[H])[H])(OC(C)=O)[H])(OC(C)=O)[H])C)[H])OC(C)=O
SPLASH splash10-00di-1649000000-0251c5dd0e88231bd7b2
Source File Reference LMCM-49976-221P
Source of Spectrum Dr. Makin, London Hospital Medical College, UK
Synonyms 16,17-BIS(ACETYLOXY)ESTRA-1(10),2,4-TRIEN-3-YL ACETATE (8R,9S,13S,14S,16R,17S)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triyl triacetate
Wiley ID 4_1584