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1-Methyl-7-azabicyclo[4.1.0]hepta-2,4-diene-7-carboxylic acid, 3,17-diacetoxy-4,4,10,13-tetramethylhexadecahydrocyclopenta[a]phenanthrene

View entire compound with spectra: 2 MS (GC)

1-Methyl-7-azabicyclo[4.1.0]hepta-2,4-diene-7-carboxylic acid, 3,17-diacetoxy-4,4,10,13-tetramethylhexadecahydrocyclopenta[a]phenanthrene
SpectraBase Compound ID 4v2NZGOCLzt
InChI InChI=1S/C33H47NO6/c1-19(35)38-26-14-17-31(5)22-13-16-32(6)21(11-12-27(32)39-20(2)36)28(22)23(18-24(31)30(26,3)4)40-29(37)34-25-10-8-9-15-33(25,34)7/h8-10,15,21-28H,11-14,16-18H2,1-7H3
InChIKey LNRCHABBVMZMDT-UHFFFAOYSA-N
Mol Weight 553.7 g/mol
Molecular Formula C33H47NO6
Exact Mass 553.340338 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HZlPjXi2OfV
Name 1-METHYL-7-AZA-BICYCLO[4.1.0]HEPTA-2,4-DIENE-7-CARBOXYLIC ACID 3,17-DIACETOXY-4,4,10,13-TETRAMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENA
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Exact Mass 553.340338231 u
Formula C33H47NO6
InChI InChI=1S/C33H47NO6/c1-19(35)38-26-14-17-31(5)22-13-16-32(6)21(11-12-27(32)39-20(2)36)28(22)23(18-24(31)30(26,3)4)40-29(37)34-25-10-8-9-15-33(25,34)7/h8-10,15,21-28H,11-14,16-18H2,1-7H3
InChIKey LNRCHABBVMZMDT-UHFFFAOYSA-N
Molecular Weight 553.740 g/mol
Nominal Mass 553 u
Number of Peaks 279
SMILES CC12C(N1C(OC1CC3C(CCC(C3(C)C)OC(=O)C)(C3C1C1C(CC3)(C(CC1)OC(=O)C)C)C)=O)C=CC=C2
SPLASH splash10-05mo-9510000000-7efd8c1d2019ccb4d050
Source File Reference LMCM-75588-122V
Source of Spectrum Prof. J. Seibl; ETH Zurich, Switzerland
Synonyms 3,17-BIS(ACETYLOXY)-4,4-DIMETHYLANDROSTAN-7-YL 1-METHYL-7-AZABICYCLO[4.1.0]HEPTA-2,4-DIENE-7-CARBOXYLATE 5,14-bis(acetyloxy)-2,6,6,15-tetramethyltetracyclo[8.7.0.0(2,7).0(11,15)]heptadecan-9-yl 1-methyl-7-azabicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
Wiley ID 8_21323