Vitas-M small molecule compound

(3S,10R,13R)-5,6-dibromo-10,13-dimethyl-17-octylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl nonadecanoate (non-preferred name)

Catalog ID
STL524846
SMILES CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1)(Br)C(Br)CC1C2CC[C@]2(C1CCC2CCCCCCCC)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 C46H82Br2O2 MW 826.96 g/mol Purity >90% as per NMR
InChI
InChI=1S/C46H82Br2O2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-43(49)50-38-31-34-45(4)41-32-33-44(3)37(27-25-23-12-10-8-6-2)29-30-40(44)39(41)35-42(47)46(45,48)36-38/h37-42H,5-36H2,1-4H3/t37?,38-,39?,40?,41?,42?,44+,45+,46?/m0/s1
InChIKey
ZKUCDSCKSARUCE-LXCDISTPSA-N
Synonyms

((3~(S)10~(R)13~(R))56dibromo1013dimethyl17octyl12346789111214151617tetradecahydrocyclopenta(a)phenanthren3yl)nonadecanoate
(3S10R13R)56dibromo1013dimethyl17octylhexadecahydro1Hcyclopenta(a)phenanthren3ylnonadecanoate(nonpreferredname)
(3S8S9S10R13R14S17S)56dibromo1013dimethyl17octylhexadecahydro1Hcyclopenta(a)phenanthren3ylnonadecanoate
44662183
CCCCCCCCCCCCCCCCCCC(=O)O(C@H)1CC(C@)2(C(C1)(Br)C(Br)C(C@@H)1(C@@H)2CC(C@)2((C@H)1CC(C@@H)2CCCCCCCC)C)C
InChI=1SC46H82Br2O2c1579111314151617181920212224262843(49)5038313445(4)41323344(3)37(2725231210862)293040(44)39(41)3542(47)46(4548)3638h3742H536H214H3t37?3839?40?41?42?44+45+46?m0s1
MFCD01082584
ZINC000253506961
ZINC000253506977

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.