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Vitas-M small molecule compound

(3beta)-28-(4-benzylpiperazin-1-yl)-3-methylolean-12-en-28-one

Catalog ID
STL538097
SMILES O=C([C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)C)(C)C)N1CCN(CC1)Cc1ccccc1

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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 C42H64N2O MW 612.98 g/mol Purity >90% as per NMR
InChI
InChI=1S/C42H64N2O/c1-30-16-18-39(6)34(38(30,4)5)17-19-41(8)35(39)15-14-32-33-28-37(2,3)20-22-42(33,23-21-40(32,41)7)36(45)44-26-24-43(25-27-44)29-31-12-10-9-11-13-31/h9-14,30,33-35H,15-29H2,1-8H3/t30-,33-,34-,35+,39-,40+,41+,42-/m0/s1
InChIKey
AGXKMGORHNPZQO-PXWWEAIWSA-N
Synonyms
1029962-21-7
((4~(a)~(S)6~(a)~(R)6~(a)~(S)6~(b)~(R)8~(a)~(S)10~(S)12~(a)~(S)14~(b)~(S))226~(a)6~(b)991012~(a)octamethyl134566~(a)788~(a)1011121314~(b)tetradecahydropicen4~(a)yl)(4benzylpiperazin1yl)methanone
(3beta)28(4benzylpiperazin1yl)3methylolean12en28one
(4benzylpiperazin1yl)((4aS6aS6bR8aS10S12aS12bR14bS)226a6b991012aoctamethyl12344a566a6b788a910111212a12b1314bicosahydropicen4ayl)methanone
1029962217
16408451
InChI=1SC42H64N2Oc130161839(6)34(38(304)5)171941(8)35(39)151432332837(23)202242(33232140(3241)7)36(45)44262443(252744)293112109111331h914303335H1529H218H3t30333435+3940+41+42m0s1
MFCD08742755
O=C((C@@)12CCC(C(C@H)2C2=CC(C@H)3(C@@)((C@@)2(CC1)C)(C)CC(C@@H)1(C@)3(C)CC(C@@H)(C1(C)C)C)(C)C)N1CCN(CC1)Cc1ccccc1
ZINC000070708532
ZINC70708532

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Available files

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