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7-PROPIONYL-DOCETAXEL-3''-O-BETA-D-GALACTOPYRANOSIDE
SpectraBase Compound ID 93lYo2mXD9J
InChI InChI=1S/C52H67NO21/c1-25-29(69-45(64)38(59)35(27-15-11-9-12-16-27)53-47(65)74-48(3,4)5)22-52(66)43(72-44(63)28-17-13-10-14-18-28)41-50(8,42(62)37(58)34(25)49(52,6)7)31(21-32-51(41,24-68-32)73-26(2)55)71-33(56)19-20-67-46-40(61)39(60)36(57)30(23-54)70-46/h9-18,29-32,35-41,43,46,54,57-61,66H,19-24H2,1-8H3,(H,53,65)/t29-,30+,31-,32+,35-,36-,37+,38+,39-,40+,41-,43-,46+,50+,51-,52+/m0/s1
InChIKey CRUTYCXKIQQWOS-UUNYGVBRSA-N
Mol Weight 1042.1 g/mol
Molecular Formula C52H67NO21
Exact Mass 1041.420558 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7GSocUB6qaV
Name 7-PROPIONYL-DOCETAXEL-3''-O-BETA-D-GALACTOPYRANOSIDE
Compound Number 5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C52H67NO21
InChI InChI=1S/C52H67NO21/c1-25-29(69-45(64)38(59)35(27-15-11-9-12-16-27)53-47(65)74-48(3,4)5)22-52(66)43(72-44(63)28-17-13-10-14-18-28)41-50(8,42(62)37(58)34(25)49(52,6)7)31(21-32-51(41,24-68-32)73-26(2)55)71-33(56)19-20-67-46-40(61)39(60)36(57)30(23-54)70-46/h9-18,29-32,35-41,43,46,54,57-61,66H,19-24H2,1-8H3,(H,53,65)/t29-,30+,31-,32+,35-,36-,37+,38+,39-,40+,41-,43-,46+,50+,51-,52+/m0/s1
InChIKey CRUTYCXKIQQWOS-UUNYGVBRSA-N
Literature Reference Author K.SHIMODA,N.KUBOTA
Literature Reference Citation MOLECULES,16,6769(2011)
Literature Reference DOI 10.3390/molecules16086769
Molecular Weight 1042.098 g/mol
Sample ID 44
Solvent CD3OD