Vitas-M small molecule compound
S-[(3beta,8xi,9xi,14xi,17xi,20xi)-cholest-5-en-3-yl] (2E)-2-methyl-3-phenylprop-2-enethioate
Catalog ID
STL549130
SMILES CC(CCCC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)SC(=O)/C(=C/c1ccccc1)/C)C)C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C37H54OS MW 546.90 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H54OS/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-29-24-30(19-21-36(29,5)34(31)20-22-37(32,33)6)39-35(38)27(4)23-28-13-8-7-9-14-28/h7-9,13-15,23,25-26,30-34H,10-12,16-22,24H2,1-6H3/b27-23+/t26?,30-,31?,32?,33?,34?,36-,37+/m0/s1InChIKey
XPGJTNGXZCEOMN-NCXIWJCXSA-NSynonyms
(E)S((3S10R13R)1013dimethyl17(6methylheptan2yl)2347891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren3yl)2methyl3phenylprop2enethioate
~(S)((3~(S)10~(R)13~(R))1013dimethyl17(6methylheptan2yl)234789111214151617dodecahydro1~(H)cyclopenta(a)phenanthren3yl)(~(E))2methyl3phenylprop2enethioate
51052196
CC(CCCC(C1CCC2(C@)1(C)CCC1C2CC=C2(C@)1(C)CC(C@@H)(C2)SC(=O)C(=Cc1ccccc1)C)C)C
InChI=1SC37H54OSc125(2)11101226(3)32171833311615292430(192136(295)34(31)202237(3233)6)3935(38)27(4)2328138791428h7913152325263034H1012162224H216H3b2723+t26?3031?32?33?34?3637+m0s1
S((3beta8xi9xi14xi17xi20xi)cholest5en3yl)(2E)2methyl3phenylprop2enethioate
ZINC000253531113
ZINC000253531116
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