Vitas-M small molecule compound

2-({[(5xi,9xi,13xi,17xi,18xi)-28-oxo-19,28-epoxyoleanan-3-yl]oxy}carbonyl)benzoic acid

Catalog ID
STL527231
SMILES O=C1OC2C3C1(CC[C@@]1(C3CCC3[C@@]1(C)CCC1[C@]3(C)CCC(C1(C)C)OC(=O)c1ccccc1C(=O)O)C)CCC2(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 C38H52O6 MW 604.83 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H52O6/c1-33(2)18-20-38-21-19-36(6)24(28(38)29(33)44-32(38)42)12-13-26-35(5)16-15-27(34(3,4)25(35)14-17-37(26,36)7)43-31(41)23-11-9-8-10-22(23)30(39)40/h8-11,24-29H,12-21H2,1-7H3,(H,39,40)/t24?,25?,26?,27?,28?,29?,35-,36+,37+,38?/m0/s1
InChIKey
RAPPKYAGWMUEGB-OOGHRHTNSA-N
Synonyms

16397687
2((((5xi9xi13xi17xi18xi)28oxo1928epoxyoleanan3yl)oxy)carbonyl)benzoicacid
2((((6aR6bR12aR)226a6b9912aheptamethyl15oxoicosahydro1H14a(epoxymethano)picen10yl)oxy)carbonyl)benzoicacid
2(((4~(R)5~(R)13~(R))4599132020heptamethyl23oxo24oxahexacyclo(17320^(118)0^(417)0^(514)0^(813))tetracosan10yl)oxycarbonyl)benzoicacid
InChI=1SC38H52O6c133(2)182038211936(6)24(28(38)29(33)4432(38)42)12132635(5)161527(34(34)25(35)141737(2636)7)4331(41)2311981022(23)30(39)40h8112429H1221H217H3(H3940)t24?25?26?27?28?29?3536+37+38?m0s1
MFCD03266758
O=C1OC2C3C1(CC(C@@)1(C3CCC3(C@@)1(C)CCC1(C@)3(C)CCC(C1(C)C)OC(=O)c1ccccc1C(=O)O)C)CCC2(C)C
ZINC000253387800
ZINC000253387803

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Available files

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