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Cholest-5-ene-3.alpha.,4.beta.,21-triol - 4-Acetate

View entire compound with spectra: 1 MS (GC)

Cholest-5-ene-3.alpha.,4.beta.,21-triol - 4-Acetate
SpectraBase Compound ID 4VGR1TfDA6p
InChI InChI=1S/C29H48O4/c1-18(2)7-6-8-20(17-30)22-11-12-23-21-9-10-25-27(33-19(3)31)26(32)14-16-29(25,5)24(21)13-15-28(22,23)4/h10,18,20-24,26-27,30,32H,6-9,11-17H2,1-5H3/t20-,21-,22+,23-,24-,26+,27+,28+,29+/m0/s1
InChIKey CEKQHJZKNAVHMN-AXUGDCIZSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AR8Y0nf0DFL
Name Cholest-5-ene-3.alpha.,4.beta.,21-triol - 4-Acetate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-18(2)7-6-8-20(17-30)22-11-12-23-21-9-10-25-27(33-19(3)31)26(32)14-16-29(25,5)24(21)13-15-28(22,23)4/h10,18,20-24,26-27,30,32H,6-9,11-17H2,1-5H3/t20-,21-,22+,23-,24-,26+,27+,28+,29+/m0/s1
InChIKey CEKQHJZKNAVHMN-AXUGDCIZSA-N
Molecular Weight 460.699 g/mol
SMILES OC[C@@]([C@]1(CC[C@@]2([C@@]1(CC[C@@]1([C@@]3(C([C@]([C@@](CC3)(O)[H])(OC(=O)C)[H])=CC[C@@]21[H])C)[H])C)[H])[H])(CCCC(C)C)[H]
SPLASH splash10-0ik9-0094400000-f4f0192e6fe816e66d63
Source of Spectrum X2-57-1637-8
Synonyms (3alpha,4beta)-3,21-dihydroxycholest-5-en-4-yl acetate Acetic acid[(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1R)-5-methyl-1-methylol-hexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]ester Acetic acid[(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2R)-1-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]ester [(3R,4R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-oxidanyl-heptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]ethanoate [(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(1R)-1-(hydroxymethyl)-5-methyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]acetate [(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2R)-1-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]acetate Acetic acid [(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2R)-1-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ester [(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2R)-1-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate [(3R,4R,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(1R)-1-(hydroxymethyl)-5-methyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate [(3R,4R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-oxidanyl-heptan-2-yl]-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] ethanoate
Wiley ID 1605736