| SpectraBase Spectrum ID |
IAQb9qY013l |
| Name |
Methyl 3.alpha.-acetoxy-5.beta.,17.alpha.-dihydroxycholan-24-oate |
| Appearance |
Colorless needles |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
464.313789131 u |
| Formula |
C27H44O6 |
| InChI |
InChI=1S/C27H44O6/c1-17(6-7-23(29)32-5)27(31)15-11-22-20-9-14-26(30)16-19(33-18(2)28)8-12-24(26,3)21(20)10-13-25(22,27)4/h17,19-22,30-31H,6-16H2,1-5H3/t17-,19-,20-,21+,22+,24-,25+,26+,27+/m1/s1 |
| InChIKey |
ICTHFOFVLXYHCH-ZQUJSZMOSA-N |
| Instrument Name |
JEOL JMS-Automass 150 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.3998/ark.5550190.0004.817 |
| Molecular Weight |
464.643 g/mol |
| Quality |
4 |
| SMILES |
O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](C[C@@](CC4)(OC(C)=O)[H])(CC3)O)C)(CC2)[H])[H])(CC1)[H])C)[C@](C)(CCC(OC)=O)[H] |
| SPLASH |
splash10-0kmi-0491000000-de65f09b34e7e29cd373 |
| Source of Spectrum |
ARK-2003-176-4 (DOI: 10.3998/ark.5550190.0004.817) |
| Wiley ID |
1900052 |
![(4R)-4-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-acetoxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester](/api/spectrum/IAQb9qY013l/structure.png?h=300&w=458 "(4R)-4-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-acetoxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester")
