![8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/AGiWU58kJhk/structure.png?h=300&w=458 "8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | 9pLkYywGs2u |
|---|---|
| InChI | InChI=1S/C53H86N2O15/c1-13-15-16-22-25-29-40(58)66-44-42-41(35(6)43(44)67-47(60)34(5)14-2)45-53(64,52(12,63)48(61)68-45)38(32-51(42,11)69-36(7)56)65-39(57)28-26-23-20-18-17-19-21-24-27-30-54-46(59)37(31-33(3)4)55-49(62)70-50(8,9)10/h14,33,37-38,42-45,63-64H,13,15-32H2,1-12H3,(H,54,59)(H,55,62)/b34-14-/t37-,38-,42+,43-,44-,45-,51-,52+,53+/m0/s1 |
| InChIKey | IVOWZCQMIZQISC-IVKJRITMSA-N |
| Mol Weight | 991.3 g/mol |
| Molecular Formula | C53H86N2O15 |
| Exact Mass | 990.60282 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AGiWU58kJhk |
|---|---|
| Name | 8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-LEUCINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 17L |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C53H86N2O15 |
| InChI | InChI=1S/C53H86N2O15/c1-13-15-16-22-25-29-40(58)66-44-42-41(35(6)43(44)67-47(60)34(5)14-2)45-53(64,52(12,63)48(61)68-45)38(32-51(42,11)69-36(7)56)65-39(57)28-26-23-20-18-17-19-21-24-27-30-54-46(59)37(31-33(3)4)55-49(62)70-50(8,9)10/h14,33,37-38,42-45,63-64H,13,15-32H2,1-12H3,(H,54,59)(H,55,62)/b34-14-/t37-,38-,42+,43-,44-,45-,51-,52+,53+/m0/s1 |
| InChIKey | IVOWZCQMIZQISC-IVKJRITMSA-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 | 991.270 g/mol |
| Sample ID | 45267 |
| Solvent | CDCl3 |