![8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/FrSWB670pK4/structure.png?h=300&w=458 "8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | cDqDWfWGRm |
|---|---|
| InChI | InChI=1S/C50H80N2O15/c1-12-14-15-21-24-28-37(55)63-41-39-38(32(4)40(41)64-44(57)31(3)13-2)42-50(61,49(11,60)45(58)65-42)35(30-48(39,10)66-34(6)53)62-36(54)27-25-22-19-17-16-18-20-23-26-29-51-43(56)33(5)52-46(59)67-47(7,8)9/h13,33,35,39-42,60-61H,12,14-30H2,1-11H3,(H,51,56)(H,52,59)/b31-13-/t33-,35-,39+,40-,41-,42-,48-,49+,50+/m0/s1 |
| InChIKey | RXWCBSVKKZMRGU-UEONCOKCSA-N |
| Mol Weight | 949.2 g/mol |
| Molecular Formula | C50H80N2O15 |
| Exact Mass | 948.55587 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FrSWB670pK4 |
|---|---|
| Name | 8-O-(12-[N(ALPHA)-TERT.-BUTOXYCARBONYL-L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 17M |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H80N2O15 |
| InChI | InChI=1S/C50H80N2O15/c1-12-14-15-21-24-28-37(55)63-41-39-38(32(4)40(41)64-44(57)31(3)13-2)42-50(61,49(11,60)45(58)65-42)35(30-48(39,10)66-34(6)53)62-36(54)27-25-22-19-17-16-18-20-23-26-29-51-43(56)33(5)52-46(59)67-47(7,8)9/h13,33,35,39-42,60-61H,12,14-30H2,1-11H3,(H,51,56)(H,52,59)/b31-13-/t33-,35-,39+,40-,41-,42-,48-,49+,50+/m0/s1 |
| InChIKey | RXWCBSVKKZMRGU-UEONCOKCSA-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 | 949.190 g/mol |
| Sample ID | 45268 |
| Solvent | CDCl3 |