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O-(p-Nitrobenzoyl)-trans-vitamin D[3]

View entire compound with spectra: 1 MS (GC)

O-(p-Nitrobenzoyl)-trans-vitamin D[3]
SpectraBase Compound ID 3jAirOVCoCN
InChI InChI=1S/C34H47NO4/c1-23(2)8-6-9-25(4)31-19-20-32-26(10-7-21-34(31,32)5)12-13-28-22-30(18-11-24(28)3)39-33(36)27-14-16-29(17-15-27)35(37)38/h12-17,23,25,30-32H,3,6-11,18-22H2,1-2,4-5H3/b26-12+,28-13-/t25-,30+,31-,32+,34-/m1/s1
InChIKey RUYFLIRJKYFJGC-STUANOSOSA-N
Mol Weight 533.8 g/mol
Molecular Formula C34H47NO4
Exact Mass 533.350509 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8qS92UFC3Kt
Name O-(p-Nitrobenzoyl)-trans-vitamin D[3]
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C34H47NO4
InChI InChI=1S/C34H47NO4/c1-23(2)8-6-9-25(4)31-19-20-32-26(10-7-21-34(31,32)5)12-13-28-22-30(18-11-24(28)3)39-33(36)27-14-16-29(17-15-27)35(37)38/h12-17,23,25,30-32H,3,6-11,18-22H2,1-2,4-5H3/b26-12+,28-13-/t25-,30+,31-,32+,34-/m1/s1
InChIKey RUYFLIRJKYFJGC-STUANOSOSA-N
Molecular Weight 533.753 g/mol
SMILES [C@]12([C@](\C(=C\C=C/3C(CC[C@](OC(c4ccc(N(=O)=O)cc4)=O)(C3)[H])=C)CCC1)(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-014i-0904010000-fb270bd1029fecbf90bd
Source of Spectrum BS-5-171-0
Synonyms (3S,5Z,7E)-9,10-secocholesta-5,7,10-trien-3-yl 4-nitrobenzoate 4-Nitrobenzoic acid[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl]ester 4-Nitrobenzoic acid[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl]ester [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl]4-nitrobenzoate [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexyl]4-nitrobenzoate 4-Nitrobenzoic acid [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl] ester [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-nitrobenzoate [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] 4-nitrobenzoate [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexyl] 4-nitrobenzoate
Wiley ID 1403735