![8-O-(12-[L-SERINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/3s2r7O5ITCb/structure.png?h=300&w=458 "8-O-(12-[L-SERINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | Ikp6pJowoS |
|---|---|
| InChI | InChI=1S/C45H72N2O14/c1-8-10-11-17-20-24-34(51)58-38-36-35(29(4)37(38)59-41(53)28(3)9-2)39-45(56,44(7,55)42(54)60-39)32(26-43(36,6)61-30(5)49)57-33(50)23-21-18-15-13-12-14-16-19-22-25-47-40(52)31(46)27-48/h9,31-32,36-39,48,55-56H,8,10-27,46H2,1-7H3,(H,47,52)/b28-9-/t31-,32-,36+,37-,38-,39-,43-,44+,45+/m0/s1 |
| InChIKey | KTQBDTDKGUUEKP-JRARIHNMSA-N |
| Mol Weight | 865.1 g/mol |
| Molecular Formula | C45H72N2O14 |
| Exact Mass | 864.498355 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3s2r7O5ITCb |
|---|---|
| Name | 8-O-(12-[L-SERINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 7N |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H72N2O14 |
| InChI | InChI=1S/C45H72N2O14/c1-8-10-11-17-20-24-34(51)58-38-36-35(29(4)37(38)59-41(53)28(3)9-2)39-45(56,44(7,55)42(54)60-39)32(26-43(36,6)61-30(5)49)57-33(50)23-21-18-15-13-12-14-16-19-22-25-47-40(52)31(46)27-48/h9,31-32,36-39,48,55-56H,8,10-27,46H2,1-7H3,(H,47,52)/b28-9-/t31-,32-,36+,37-,38-,39-,43-,44+,45+/m0/s1 |
| InChIKey | KTQBDTDKGUUEKP-JRARIHNMSA-N |
| Literature Reference Author | C.M.JAKOBSEN,S.R.DENMEADE,J.T.ISAACS,A.GADY,C.E.OLSEN,S.B.CH RISTENSEN |
| Literature Reference Citation | J.MED.CHEM.,44,4696(2001) |
| Literature Reference DOI | 10.1021/jm010985a |
| Molecular Weight | 865.072 g/mol |
| Sample ID | 45272 |
| Solvent | CDCl3 |