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Vitas-M small molecule compound

(2E)-2-[(17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoate

Catalog ID
STK177205
SMILES CC(=O)OC1CC2(C(/C/1=C(\C(=O)[O-])/CCC=C(C)C)CC(C1C2(C)CCC2C1(C)CCC(C2C)O)O)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 C31H47O6 MW 515.71 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20+
InChIKey
IECPWNUMDGFDKC-LHLOQNFPSA-M
Synonyms

(2E)2((17E)16(acetyloxy)311dihydroxy481014tetramethylgonan17ylidene)6methylhept5enoate
(2E)2(16acetyloxy311dihydroxy481014tetramethyl23456791112131516dodecahydro1Hcyclopenta(a)phenanthren17ylidene)6methylhept5enoate
CC(=O)O(C@H)1C(C@)2((C@H)(C1=C(C(=O)(O))CCC=C(C)C)C(C@H)((C@@H)1(C@)2(C)CCC2(C@)1(C)CC(C@H)((C@H)2C)O)O)C(Na+)
CC(=O)OC1CC2(C(C1=C(C(=O)(O))CCC=C(C)C)CC(C1C2(C)CCC2C1(C)CCC(C2C)O)O)C
CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)(O))OC(=O)C)C)O)C
InChI=1SC31H48O6c117(2)981020(28(35)36)26221524(34)2729(5)131223(33)18(3)21(29)111430(276)31(227)1625(26)3719(4)32h9182125273334H81016H217H3(H3536)p1b2620+
MFCD01004699
sodium(Z)2((3R4S8S9S10S11R13R14S16S)16acetoxy311dihydroxy481014tetramethyldodecahydro1Hcyclopenta(a)phenanthren17(2H10H14H)ylidene)6methylhept5enoate

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Available files

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