| SpectraBase Compound ID | 1l74wS5JFDY |
|---|---|
| InChI | InChI=1S/C42H67NO12/c1-8-10-11-17-20-24-32(46)52-36-34-33(28(4)35(36)53-38(47)27(3)9-2)37-42(50,41(7,49)39(48)54-37)30(26-40(34,6)55-29(5)44)51-31(45)23-21-18-15-13-12-14-16-19-22-25-43/h9,30,34-37,49-50H,8,10-26,43H2,1-7H3/b27-9-/t30-,34+,35-,36-,37-,40-,41+,42+/m0/s1 |
| InChIKey | WNSURESAHPHVLD-POZSJJTMSA-N |
| Mol Weight | 778.0 g/mol |
| Molecular Formula | C42H67NO12 |
| Exact Mass | 777.466327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GkShgr7Mnde |
|---|---|
| Name | 8-O-(12-AMINODODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 6J |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H67NO12 |
| InChI | InChI=1S/C42H67NO12/c1-8-10-11-17-20-24-32(46)52-36-34-33(28(4)35(36)53-38(47)27(3)9-2)37-42(50,41(7,49)39(48)54-37)30(26-40(34,6)55-29(5)44)51-31(45)23-21-18-15-13-12-14-16-19-22-25-43/h9,30,34-37,49-50H,8,10-26,43H2,1-7H3/b27-9-/t30-,34+,35-,36-,37-,40-,41+,42+/m0/s1 |
| InChIKey | WNSURESAHPHVLD-POZSJJTMSA-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 | 777.993 g/mol |
| Sample ID | 45257 |
| Solvent | CDCl3 |