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Vitas-M small molecule compound

methyl (2Z,5xi,9xi,13xi,17xi,18xi)-2-(3-iodobenzylidene)-3-oxolup-20(29)-en-28-oate

Catalog ID
STL525783
SMILES COC(=O)C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)C/C(=C/c1cccc(c1)I)/C(=O)C3(C)C)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 C38H51IO3 MW 682.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H51IO3/c1-23(2)27-14-17-38(33(41)42-8)19-18-36(6)28(31(27)38)12-13-30-35(5)22-25(20-24-10-9-11-26(39)21-24)32(40)34(3,4)29(35)15-16-37(30,36)7/h9-11,20-21,27-31H,1,12-19,22H2,2-8H3/b25-20-/t27-,28?,29?,30?,31?,35-,36+,37+,38?/m0/s1
InChIKey
BCTSRFZIGSWYBF-YAWYBVBWSA-N
Synonyms

(1R3aS5aR5bR11aR11bR13aRZ)methyl10(3iodobenzylidene)5a5b8811apentamethyl9oxo1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysene3acarboxylate
44663193
COC(=O)(C@@)12CC(C@H)(C2(C@@H)2(C@)(CC1)(C)(C@)1(C)CCC3(C@)((C@H)1CC2)(C)CC(=Cc1cccc(c1)I)C(=O)C3(C)C)C(=C)C
InChI=1SC38H51IO3c123(2)27141738(33(41)428)191836(6)28(31(27)38)12133035(5)2225(20241091126(39)2124)32(40)34(34)29(35)151637(3036)7h91120212731H1121922H228H3b2520t2728?29?30?31?3536+37+38?m0s1
methyl(1~(R)5~(a)~(R)5~(b)~(R)10~(Z)11~(a)~(R))10((3iodophenyl)methylidene)5~(a)5~(b)8811~(a)pentamethyl9oxo1prop1en2yl12345677~(a)1111~(b)121313~(a)13~(b)tetradecahydrocyclopenta(a)chrysene3~(a)carboxylate
methyl(2Z5xi9xi13xi17xi18xi)2(3iodobenzylidene)3oxolup20(29)en28oate
MFCD01845202
ZINC000079204014
ZINC000079204035

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Available files

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