Marvin  07160810332D          

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M  END
> <ID>
CHEBI:15578

> <NAME>
(25S)-5beta-spirostan-3beta-ol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10854; CHEBI:18537; CHEBI:178

> <SYNONYM>
Sarsasapogenin; Parigenin; (3beta,5beta,25S)-spirostan-3-ol; (25S)-5-beta-spirostan-3-beta-ol; (25S)-5beta-spirostan-3beta-ol; (25S)-5beta-Spirostan-3beta-ol

> <IUPAC_NAME>
(25S)-5beta-spirostan-3beta-ol

> <FORMULA>
C27H44O3

> <MASS>
416.63646

> <MONOISOTOPIC_MASS>
416.32905

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2

> <INCHI>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <INCHIKEY>
GMBQZIIUCVWOCD-WWASVFFGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
91757

> <CAS_REGISTRY_NUMBER>
126-19-2

> <CHEMIDPLUS>
126-19-2

> <KEGG_COMPOUND_ACCESSION>
C03963

> <KNAPSACK_ACCESSION>
C00003590

$$$$