| SpectraBase Compound ID | 7q4QbtCENjZ |
|---|---|
| InChI | InChI=1S/C71H76N2O20S/c1-37-49(35-71(84)64(92-66(82)42-24-18-13-19-25-42)62-69(6,51(77)34-52-70(62,36-88-52)93-39(3)75)63(80)60(89-38(2)74)56(37)68(71,4)5)90-67(83)61(57(40-20-14-11-15-21-40)73-65(81)41-22-16-12-17-23-41)91-54(79)31-30-53(78)72-46-28-26-43-32-48(85-7)58(86-8)59(87-9)55(43)44-27-29-50(94-10)47(76)33-45(44)46/h11-25,27,29,32-33,46,49,51-52,57,60-62,64,77,84H,26,28,30-31,34-36H2,1-10H3,(H,72,78)(H,73,81)/t46-,49-,51-,52+,57-,60+,61+,62-,64-,69+,70-,71+/m0/s1 |
| InChIKey | KBJIYEVYEYZLPU-OUIAXGTLSA-N |
| Mol Weight | 1309.4 g/mol |
| Molecular Formula | C71H76N2O20S |
| Exact Mass | 1308.471214 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GDbtnLEKpDl |
|---|---|
| Name | 2'-O-(N-DEACETYL-N-SUCCINYLTHIOCOLCHICINYL)-PACLITAXEL |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C71H76N2O20S |
| InChI | InChI=1S/C71H76N2O20S/c1-37-49(35-71(84)64(92-66(82)42-24-18-13-19-25-42)62-69(6,51(77)34-52-70(62,36-88-52)93-39(3)75)63(80)60(89-38(2)74)56(37)68(71,4)5)90-67(83)61(57(40-20-14-11-15-21-40)73-65(81)41-22-16-12-17-23-41)91-54(79)31-30-53(78)72-46-28-26-43-32-48(85-7)58(86-8)59(87-9)55(43)44-27-29-50(94-10)47(76)33-45(44)46/h11-25,27,29,32-33,46,49,51-52,57,60-62,64,77,84H,26,28,30-31,34-36H2,1-10H3,(H,72,78)(H,73,81)/t46-,49-,51-,52+,57-,60+,61+,62-,64-,69+,70-,71+/m0/s1 |
| InChIKey | KBJIYEVYEYZLPU-OUIAXGTLSA-N |
| Literature Reference Author | B.DANIELI,A.GIARDINI,G.LESMA,D.PASSARELLA,A.SILVANI,G.APPEND INO,A.NONCOVICH,G.F |
| Literature Reference Citation | CHEM.BIODIV.,1,327(2004) |
| Literature Reference DOI | 10.1002/cbdv.200490029 |
| Molecular Weight | 1309.446 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWLU21622 |