| SpectraBase Compound ID | HdPwRhynHX8 |
|---|---|
| InChI | InChI=1S/C42H50O9/c1-6-7-8-9-16-21-32(43)51-41-24-28(4)40-23-27(3)36(50-38(47)30-19-14-11-15-20-30)42(40,48)34(44)26(2)22-31(35(40)45)33(41)39(41,5)25-49-37(46)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,33-34,36,44,48H,6-9,16,21,24-25H2,1-5H3/t28-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1 |
| InChIKey | KXCPWVIZOYSHPB-SCKZURTDSA-N |
| Mol Weight | 698.9 g/mol |
| Molecular Formula | C42H50O9 |
| Exact Mass | 698.345483 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5nltFYNxscE |
|---|---|
| Name | 3-O-BENZOYL-17-BENZOYLOXY-13-OCTANOYLOXY-20-DEOXY-INGENOL |
| Compound Number | 79 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H50O9 |
| InChI | InChI=1S/C42H50O9/c1-6-7-8-9-16-21-32(43)51-41-24-28(4)40-23-27(3)36(50-38(47)30-19-14-11-15-20-30)42(40,48)34(44)26(2)22-31(35(40)45)33(41)39(41,5)25-49-37(46)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,33-34,36,44,48H,6-9,16,21,24-25H2,1-5H3/t28-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1 |
| InChIKey | KXCPWVIZOYSHPB-SCKZURTDSA-N |
| Literature Reference Author | Q.C.WU,Y.P.TANG,A.W.DING,F.Q.YOU,L.ZHANG,J.A.DUAN |
| Literature Reference Citation | MOLECULES,14,4454(2009) |
| Literature Reference DOI | 10.3390/molecules14114454 |
| Molecular Weight | 698.854 g/mol |
| Sample ID | 69959 |
| Solvent | CDCl3 |