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(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-yl 3,5-dinitrobenzoate

Catalog ID
STL556483
SMILES C[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@H](CCC1=C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])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 C35H46N2O6 MW 590.76 g/mol Purity >90% as per NMR
InChI
InChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/b10-9+,26-12+,27-13-/t23-,25+,31-,32+,
InChIKey
LECFLFJCNVVCCI-JPKFJIBESA-N
Synonyms
859928-95-3
((1~(S)3~(Z))3((2~(E))2((1~(R)3~(a)~(S)7~(a)~(R))1((~(E)2~(R)5~(R))56dimethylhept3en2yl)7~(a)methyl233~(a)567hexahydro1~(H)inden4ylidene)ethylidene)4methylidenecyclohexyl)35dinitrobenzoate
((1S3Z)3((2E)2((1R3AS7AR)7AMETHYL1((E1R4R)145TRIMETHYLHEX2ENYL)233A567HEXAHYDRO1HINDEN4YLIDENE)ETHYLIDENE)4METHYLENECYCLOHEXYL)35DINITROBENZOATE
(3S5Z7E22E)910secoergosta571022tetraen3yl35dinitrobenzoate
(E)3((E)2((7aR)1((E)56dimethylhept3en2yl)7amethylhexahydro1Hinden4(2H)ylidene)ethylidene)4methylenecyclohexyl35dinitrobenzoate
75530430
859928953
CC(C(C)C)C=CC(C1CCC2(C@)1(C)CCCC2=CC=C1CC(CCC1=C)OC(=O)c1cc(cc(c1)(N+)(=O)(O))(N+)(=O)(O))C
InChI=1SC35H46N2O6c122(2)23(3)91025(5)3215163326(871735(3233)6)1213272031(141124(27)4)4334(38)281829(36(39)40)2130(1928)37(41)42h910121318192123253133H47811141720H21356H3b109+2612+2713t2325+3132+3335+m0s1
MFCD10574882
ZINC000097976250
ZINC97976250

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Available files

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