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Vitas-M small molecule compound

methyl (2Z,5xi,9xi,13xi,17xi,18xi)-2-(4-chlorobenzylidene)-3-oxolup-20(29)-en-28-oate

Catalog ID
STK998683
SMILES COC(=O)C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)C/C(=C/c1ccc(cc1)Cl)/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 C38H51ClO3 MW 591.27 g/mol Purity >90% as per NMR
InChI
InChI=1S/C38H51ClO3/c1-23(2)27-15-18-38(33(41)42-8)20-19-36(6)28(31(27)38)13-14-30-35(5)22-25(21-24-9-11-26(39)12-10-24)32(40)34(3,4)29(35)16-17-37(30,36)7/h9-12,21,27-31H,1,13-20,22H2,2-8H3/b25-21-/t27-,28?,29?,30?,31?,35-,36+,37+,38?/m0/s1
InChIKey
PBFZNBCIOYZGPX-LYFNRFECSA-N
Synonyms

(1R3aS5aR5bR11aR11bR13aRZ)methyl10(4chlorobenzylidene)5a5b8811apentamethyl9oxo1(prop1en2yl)icosahydro1Hcyclopenta(a)chrysene3acarboxylate
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(=CC6=CC=C(C=C6)Cl)C(=O)C5(C)C)C)C)C(=O)OC
COC(=O)(C@@)12CC(C@H)(C2(C@@H)2(C@)(CC1)(C)(C@)1(C)CCC3(C@)((C@H)1CC2)(C)CC(=Cc1ccc(cc1)Cl)C(=O)C3(C)C)C(=C)C
COC(=O)C12CC(C@H)(C2C2(C@)(CC1)(C)(C@)1(C)CCC3(C@)(C1CC2)(C)CC(=Cc1ccc(cc1)Cl)C(=O)C3(C)C)C(=C)C
InChI=1SC38H51ClO3c123(2)27151838(33(41)428)201936(6)28(31(27)38)13143035(5)2225(212491126(39)121024)32(40)34(34)29(35)161737(3036)7h912212731H1132022H228H3b2521t2728?29?30?31?3536+37+38?m0s1
methyl(1R5aR5bR10Z11aR)10((4chlorophenyl)methylidene)5a5b8811apentamethyl9oxo1prop1en2yl12345677a1111b121313a13btetradecahydrocyclopenta(a)chrysene3acarboxylate
METHYL(2Z5XI9XI13XI17XI18XI)2(4CHLOROBENZYLIDENE)3OXOLUP20(29)EN28OATE
MFCD01845578
ZINC000070669882
ZINC000070669885

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Available files

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