Products 4712-11-2

CAS 4712-11-2 is the registry number for Ergosterol Impurity 10. Offered by: Chemat Brand. Available pack sizes: on request.

Ergosterol Impurity 10
Chemat Brand
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  • Variants: 1
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Structural formula: {0} (CAS {1})

[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate (CAS 4712-11-2) is a chemical compound with the molecular formula C35H46N2O6 and a molecular weight of 590.7 g/mol. IUPAC name: [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate. InChIKey: LECFLFJCNVVCCI-JPKFJIBESA-N.

Identity
Molecular formulaC35H46N2O6
Molecular weight590.7 g/mol
IUPAC name[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate
InChIKeyLECFLFJCNVVCCI-JPKFJIBESA-N
SMILESC[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])C

Computed by PubChem (NCBI)

Synonyms: Vitamin D2-3,5-dinitrobenzoate, Vitamin D2-3',5'-dinitrobenzoate, (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-yl 3,5-dinitrobenzoate
Related forms of this compound
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 3,5-dinitrobenzoate C35H46N2O6
Isomers (same molecular formula)
[(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate C35H46N2O6
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate C35H46N2O6
[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] 3,5-dinitrobenzoate C35H46N2O6