![BAC-4-4A;1-O-(BETA-D-GALACTOPYRANOSYL)-(2S,3R,4E)-2-[(2'R,15'Z)-2-HYDROXYTETRACOSENOYLAMINO]-4-HEPTADECENE-1,3-DIOL](/api/spectrum/8RaJ6HGnaaq/structure.png?h=300&w=458 "BAC-4-4A;1-O-(BETA-D-GALACTOPYRANOSYL)-(2S,3R,4E)-2-[(2'R,15'Z)-2-HYDROXYTETRACOSENOYLAMINO]-4-HEPTADECENE-1,3-DIOL")
| SpectraBase Compound ID | BMPWs5ldSc5 |
|---|---|
| InChI | InChI=1S/C47H89NO9/c1-4-5-6-7-8-9-10-19-22-25-28-31-34-40(50)39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)48-46(55)41(51)35-32-29-26-23-20-17-15-13-11-12-14-16-18-21-24-27-30-33-38(2)3/h16,18,31,34,38-45,47,49-54H,4-15,17,19-30,32-33,35-37H2,1-3H3,(H,48,55)/b18-16-,34-31+/t39-,40+,41+,42-,43+,44+,45-,47-/m0/s1 |
| InChIKey | ROQNGEUNQNJPMR-XWJDUTEUSA-N |
| Mol Weight | 812.2 g/mol |
| Molecular Formula | C47H89NO9 |
| Exact Mass | 811.653733 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8RaJ6HGnaaq |
|---|---|
| Name | BAC-4-4A;1-O-(BETA-D-GALACTOPYRANOSYL)-(2S,3R,4E)-2-[(2'R,15'Z)-2-HYDROXYTETRACOSENOYLAMINO]-4-HEPTADECENE-1,3-DIOL |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C47H89NO9 |
| InChI | InChI=1S/C47H89NO9/c1-4-5-6-7-8-9-10-19-22-25-28-31-34-40(50)39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)48-46(55)41(51)35-32-29-26-23-20-17-15-13-11-12-14-16-18-21-24-27-30-33-38(2)3/h16,18,31,34,38-45,47,49-54H,4-15,17,19-30,32-33,35-37H2,1-3H3,(H,48,55)/b18-16-,34-31+/t39-,40+,41+,42-,43+,44+,45-,47-/m0/s1 |
| InChIKey | ROQNGEUNQNJPMR-XWJDUTEUSA-N |
| Literature Reference Author | Y.IKEDA,M.INAGAKI,K.YAMADA,X.W.ZHANG,B.ZHANG,T.MIYAMOTO,R.HI GUCHI |
| Literature Reference Citation | CHEM.PHARM.BULL.,57,315(2009) |
| Literature Reference DOI | 10.1248/cpb.57.315 |
| Molecular Weight | 812.225 g/mol |
| Sample ID | 3281 |
| Solvent | C5D5N |