Vitas-M small molecule compound

methyl (5xi,9xi,18xi)-3,11-dioxoolean-12-en-30-oate

Catalog ID
STL525140
SMILES COC(=O)[C@@]1(C)CC[C@]2(C(C1)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CCC(=O)C1(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 C31H46O4 MW 482.70 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3/t20?,22?,24?,27-,28+,29+,30-,31-/m1/s1
InChIKey
LHVOTBCQBLBMAB-YBBGTOSJSA-N
Synonyms

(2S4aS6aS6bR12aS14bR)methyl24a6a6b9912aheptamethyl1013dioxo12344a566a6b788a910111212a12b1314bicosahydropicene2carboxylate
110273668
COC(=O)(C@@)1(C)CC(C@)2((C@@H)(C1)C1=CC(=O)C3(C@@)((C@@)1(CC2)C)(C)CCC1(C@)3(C)CCC(=O)C1(C)C)C
InChI=1SC31H46O4c126(2)2291231(7)24(29(225)111023(26)33)21(32)1719201828(425(34)358)141327(203)151630(1931)6h17202224H91618H218H3t20?22?24?2728+29+3031m1s1
methyl(2~(S)4~(a)~(S)6~(a)~(S)6~(b)~(R)12~(a)~(S))24~(a)6~(a)6~(b)9912~(a)heptamethyl1013dioxo134566~(a)788~(a)111214~(b)dodecahydropicene2carboxylate
methyl(5xi9xi18xi)311dioxoolean12en30oate
MFCD01880863
ZINC000012872016
ZINC000037013521

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Available files

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