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rel-N,N',O,O'-Tetraacetyl-N(4'''')-methyl-5'''',8''''-Didehydro-4'''',5''''-secojuliprosopine
SpectraBase Compound ID 3bkMB3XFocz
InChI InChI=1S/C49H85N3O6/c1-37(26-21-17-13-9-11-15-19-23-28-45-31-33-48(57-42(6)55)38(2)51(45)40(4)53)36-44(47-30-25-35-50(47)8)27-22-18-14-10-12-16-20-24-29-46-32-34-49(58-43(7)56)39(3)52(46)41(5)54/h36,38-39,45-49H,1,9-35H2,2-8H3/t38-,39-,45+,46+,47?,48-,49-/m0/s1
InChIKey ZSIIZQHWVVZBGS-CEHVCBFWSA-N
Mol Weight 812.2 g/mol
Molecular Formula C49H85N3O6
Exact Mass 811.643837 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1o8maKbdFg
Name rel-N,N',O,O'-Tetraacetyl-N(4'''')-methyl-5'''',8''''-Didehydro-4'''',5''''-secojuliprosopine
Alternate Name(s) (2S,2'S,3S,3'S,6R,6'R)-(13-methylene-11-(1-methylpyrrolidin-2-yl)tricos-11-ene-1,23-diyl)bis(1-acetyl-2-methylpiperidine-6,3-diyl) diacetate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C49H85N3O6
InChI InChI=1S/C49H85N3O6/c1-37(26-21-17-13-9-11-15-19-23-28-45-31-33-48(57-42(6)55)38(2)51(45)40(4)53)36-44(47-30-25-35-50(47)8)27-22-18-14-10-12-16-20-24-29-46-32-34-49(58-43(7)56)39(3)52(46)41(5)54/h36,38-39,45-49H,1,9-35H2,2-8H3/t38-,39-,45+,46+,47?,48-,49-/m0/s1
InChIKey ZSIIZQHWVVZBGS-CEHVCBFWSA-N
Literature Reference DOI 10.1002/hlca.19800630738
Molecular Weight 812.234 g/mol
SMILES [C@@]1([C@@](N([C@](CCCCCCCCCCC(C=C(C2N(CCC2)C)CCCCCCCCCC[C@]2(N([C@]([C@](CC2)(OC(C)=O)[H])(C)[H])C(=O)C)[H])=C)(CC1)[H])C(C)=O)(C)[H])(OC(C)=O)[H]
SPLASH splash10-01ot-6900200010-5fd11cb8d15528aac9b1
Source of Spectrum H-63-2128-12
Wiley ID 1797508