| SpectraBase Compound ID | 4ae3OCFQJr5 |
|---|---|
| InChI | InChI=1S/C54H78N2O35S/c1-21(57)73-15-34-40(79-24(4)60)43(82-27(7)63)46(85-30(10)66)50(89-34)76-18-54(56-53(92)55-14-33-37(69)38(70)39(71)49(72-13)88-33,19-77-51-47(86-31(11)67)44(83-28(8)64)41(80-25(5)61)35(90-51)16-74-22(2)58)20-78-52-48(87-32(12)68)45(84-29(9)65)42(81-26(6)62)36(91-52)17-75-23(3)59/h33-52,69-71H,14-20H2,1-13H3,(H2,55,56,92)/t33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48-,49+,50+,51-,52-/m0/s1 |
| InChIKey | RJMNDGBIBJIOKP-OTYMSSMXSA-N |
| Mol Weight | 1347.3 g/mol |
| Molecular Formula | C54H78N2O35S |
| Exact Mass | 1346.410583 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KsKpCZlVA0D |
|---|---|
| Name | RJMNDGBIBJIOKP-OTYMSSMXSA-N |
| Compound Number | 51 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H78N2O35S |
| InChI | InChI=1S/C54H78N2O35S/c1-21(57)73-15-34-40(79-24(4)60)43(82-27(7)63)46(85-30(10)66)50(89-34)76-18-54(56-53(92)55-14-33-37(69)38(70)39(71)49(72-13)88-33,19-77-51-47(86-31(11)67)44(83-28(8)64)41(80-25(5)61)35(90-51)16-74-22(2)58)20-78-52-48(87-32(12)68)45(84-29(9)65)42(81-26(6)62)36(91-52)17-75-23(3)59/h33-52,69-71H,14-20H2,1-13H3,(H2,55,56,92)/t33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48-,49+,50+,51-,52-/m0/s1 |
| InChIKey | RJMNDGBIBJIOKP-OTYMSSMXSA-N |
| Literature Reference Author | J.M.BENITO,M.GOMEZ-GARCIA,C.O.MELLET,I.BAUSSANNE,J.DEFAYE,J. M.G.FERNANDEZ |
| Literature Reference Citation | J.AM.CHEM.SOC.,126,10355(2004) |
| Literature Reference DOI | 10.1021/ja047864v |
| Molecular Weight | 1347.266 g/mol |
| Sample ID | 27894 |
| Solvent | CD3OD |