![1-O-[3,16-ALPHA-DIHYDROXY-ESTRA-1,3,5(10)-TRIEN-17-BETA-YL]-2,3,4-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSIDURONATE](/api/spectrum/IdpcYMzav9o/structure.png?h=300&w=458 "1-O-[3,16-ALPHA-DIHYDROXY-ESTRA-1,3,5(10)-TRIEN-17-BETA-YL]-2,3,4-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSIDURONATE")
| SpectraBase Compound ID | E583tU9xDqw |
|---|---|
| InChI | InChI=1S/C31H40O12/c1-14(32)39-24-25(40-15(2)33)27(41-16(3)34)30(42-26(24)29(37)38-5)43-28-23(36)13-22-21-8-6-17-12-18(35)7-9-19(17)20(21)10-11-31(22,28)4/h7,9,12,20-28,30,35-36H,6,8,10-11,13H2,1-5H3/t20?,21?,22?,23-,24+,25+,26+,27-,28+,30+,31+/m1/s1 |
| InChIKey | YGHDEDOGSDLPQU-LYSNWUEESA-N |
| Mol Weight | 604.6 g/mol |
| Molecular Formula | C31H40O12 |
| Exact Mass | 604.251977 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IdpcYMzav9o |
|---|---|
| Name | 1-O-[3,16-ALPHA-DIHYDROXY-ESTRA-1,3,5(10)-TRIEN-17-BETA-YL]-2,3,4-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSIDURONATE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H40O12 |
| InChI | InChI=1S/C31H40O12/c1-14(32)39-24-25(40-15(2)33)27(41-16(3)34)30(42-26(24)29(37)38-5)43-28-23(36)13-22-21-8-6-17-12-18(35)7-9-19(17)20(21)10-11-31(22,28)4/h7,9,12,20-28,30,35-36H,6,8,10-11,13H2,1-5H3/t20?,21?,22?,23-,24+,25+,26+,27-,28+,30+,31+/m1/s1 |
| InChIKey | YGHDEDOGSDLPQU-LYSNWUEESA-N |
| Literature Reference Author | W.YINQIU,J.M.WATERS,L.F.BLACKWELL |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-2,1449(1996) |
| Literature Reference DOI | 10.1039/p29960001449 |
| Molecular Weight | 604.651 g/mol |
| Solvent | Unknown |
| Source File Reference | UWCP1829 |