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Pregn-5-ene-1,3,21-triol, 20-methyl-, 3,21-diacetate, (1.alpha.,3.beta.,20S)-

View entire compound with spectra: 1 MS (GC)

Pregn-5-ene-1,3,21-triol, 20-methyl-, 3,21-diacetate, (1.alpha.,3.beta.,20S)-
SpectraBase Compound ID 1QDj3axn3sy
InChI InChI=1S/C26H40O5/c1-15(14-30-16(2)27)21-8-9-22-20-7-6-18-12-19(31-17(3)28)13-24(29)26(18,5)23(20)10-11-25(21,22)4/h6,15,19-24,29H,7-14H2,1-5H3/t15-,19-,20+,21-,22+,23+,24+,25-,26+/m1/s1
InChIKey NQLCWPDWSLJPGI-JGIVEVIRSA-N
Mol Weight 432.6 g/mol
Molecular Formula C26H40O5
Exact Mass 432.287574 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I6EWDmmfr6V
Name Pregn-5-ene-1,3,21-triol, 20-methyl-, 3,21-diacetate, (1.alpha.,3.beta.,20S)-
CAS Registry Number 81481-25-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H40O5
InChI InChI=1S/C26H40O5/c1-15(14-30-16(2)27)21-8-9-22-20-7-6-18-12-19(31-17(3)28)13-24(29)26(18,5)23(20)10-11-25(21,22)4/h6,15,19-24,29H,7-14H2,1-5H3/t15-,19-,20+,21-,22+,23+,24+,25-,26+/m1/s1
InChIKey NQLCWPDWSLJPGI-JGIVEVIRSA-N
Molecular Weight 432.601 g/mol
SMILES O[C@@]1([C@]2(C(=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@]23[H])C)([C@@](COC(=O)C)(C)[H])[H])[H])[H])C[C@](C1)(OC(=O)C)[H])C)[H]
SPLASH splash10-006x-9728000000-4294e94c04db1bbf9344
Source of Spectrum H-65-1507-0
Synonyms (20S)-(20-methyl-5-pregnen-1.alpha.,3.beta.,21-triol)-3,21-diacetate (2S)-2-[(1S,2R,3S,5R,10S,11S,14R,15S)-5-(acetyloxy)-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0(2,7).0(11,15)]heptadec-7-en-14-yl]propyl acetate Acetic acid [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-acetyloxy-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] ester [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-acetyloxy-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-acetoxy-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate [(2S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-1-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] ethanoate
Wiley ID 1382412