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Vitas-M small molecule compound

(3beta,5xi,9xi,18xi)-3-[(3-carboxypropanoyl)oxy]lup-20(29)-en-28-oic acid

Catalog ID
STL542196
SMILES O=C(O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C(=O)O)C)C)CCC(=O)O

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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 C34H52O6 MW 556.78 g/mol Purity >90% as per NMR
InChI
InChI=1S/C34H52O6/c1-20(2)21-12-17-34(29(38)39)19-18-32(6)22(28(21)34)8-9-24-31(5)15-14-25(40-27(37)11-10-26(35)36)30(3,4)23(31)13-16-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,38,39)/t21-,22+,23?,24?,25-,28?,31-,32+,33+,34-/m0/s1
InChIKey
IPNHFMOCGOTVDP-WXZLCLQCSA-N
Synonyms

(1~(R)3~(a)~(S)5~(a)~(R)5~(b)~(R)9~(S)11~(a)~(R)13~(a)~(R))9(3carboxypropanoyloxy)5~(a)5~(b)8811~(a)pentamethyl1prop1en2yl12345677~(a)9101111~(b)121313~(a)13~(b)hexadecahydrocyclopenta(a)chrysene3~(a)carboxylicacid
(1R3aS5aR5bR9S11aR13aR)9((3carboxypropanoyl)oxy)5a5b8811apentamethyl1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysene3acarboxylicacid
(3beta5xi9xi18xi)3((3carboxypropanoyl)oxy)lup20(29)en28oicacid
16400728
InChI=1SC34H52O6c120(2)21121734(29(38)39)191832(6)22(28(21)34)892431(5)151425(4027(37)111026(35)36)30(34)23(31)131633(2432)7h212528H1819H227H3(H3536)(H3839)t2122+23?24?2528?3132+33+34m0s1
MFCD05671893
O=C(O(C@H)1CC(C@)2(C(C1(C)C)CC(C@@)1(C2CC(C@H)2(C@@)1(C)CC(C@@)1(C2(C@@H)(CC1)C(=C)C)C(=O)O)C)C)CCC(=O)O
ZINC000044306705
ZINC000253501797

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Available files

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