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3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid ethylene glycol diester

View entire compound with spectra: 1 MS (GC)

3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid ethylene glycol diester
SpectraBase Compound ID Lw8arPN1RUj
InChI InChI=1S/C50H82O6/c1-31(39-13-15-41-37-11-9-33-29-35(51)19-23-47(33,3)43(37)21-25-49(39,41)5)7-17-45(53)55-27-28-56-46(54)18-8-32(2)40-14-16-42-38-12-10-34-30-36(52)20-24-48(34,4)44(38)22-26-50(40,42)6/h31-44,51-52H,7-30H2,1-6H3/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47+,48+,49-,50-/m1/s1
InChIKey RGXXHDDEOQSNJN-AJEPHTPFSA-N
Mol Weight 779.2 g/mol
Molecular Formula C50H82O6
Exact Mass 778.61114 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Di86xQQAMM0
Name 3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid ethylene glycol diester
Alternate Name(s) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 2-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentoxy]ethyl ester 2-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 2-[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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Formula C50H82O6
InChI InChI=1S/C50H82O6/c1-31(39-13-15-41-37-11-9-33-29-35(51)19-23-47(33,3)43(37)21-25-49(39,41)5)7-17-45(53)55-27-28-56-46(54)18-8-32(2)40-14-16-42-38-12-10-34-30-36(52)20-24-48(34,4)44(38)22-26-50(40,42)6/h31-44,51-52H,7-30H2,1-6H3/t31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47+,48+,49-,50-/m1/s1
InChIKey RGXXHDDEOQSNJN-AJEPHTPFSA-N
Molecular Weight 779.200 g/mol
SMILES O[C@@]1(CC[C@]2([C@](CC[C@]3([C@]4([C@@]([C@@]([C@@](CCC(OCCOC(CC[C@]([C@@]5([C@]6(CC[C@@]7([C@]8(CC[C@](C[C@]8(CC[C@]7([C@@]6(CC5)[H])[H])[H])(O)[H])C)[H])C)[H])(C)[H])=O)=O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])(C1)[H])C)[H]
SPLASH splash10-0apl-0095200200-5fdef6f21b717f75f332
Source of Spectrum SO-0-1083-6
Wiley ID 873873