| 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
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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 |