SpectraBase Compound ID | 2iVG157mQLE |
---|---|
InChI | InChI=1S/C35H42O21/c1-16(36)45-14-27-29(50-20(5)40)32(53-23(8)43)35(55-27,15-47-17(2)37)56-34-31(52-22(7)42)30(51-21(6)41)28(49-19(4)39)26(54-34)13-46-33(44)24-9-11-25(12-10-24)48-18(3)38/h9-12,26-32,34H,13-15H2,1-8H3/t26-,27-,28-,29-,30+,31-,32+,34-,35+/m1/s1 |
InChIKey | CTRBLDZMEPEHAV-ZPHVCICDSA-N |
Mol Weight | 798.7 g/mol |
Molecular Formula | C35H42O21 |
Exact Mass | 798.221858 g/mol |
SpectraBase Spectrum ID | FhtVZtT9ZVc |
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Name | Sibiricose A3, 8ac derivative |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 798.221858351 u |
Formula | C35H42O21 |
InChI | InChI=1S/C35H42O21/c1-16(36)45-14-27-29(50-20(5)40)32(53-23(8)43)35(55-27,15-47-17(2)37)56-34-31(52-22(7)42)30(51-21(6)41)28(49-19(4)39)26(54-34)13-46-33(44)24-9-11-25(12-10-24)48-18(3)38/h9-12,26-32,34H,13-15H2,1-8H3/t26-,27-,28-,29-,30+,31-,32+,34-,35+/m1/s1 |
InChIKey | CTRBLDZMEPEHAV-ZPHVCICDSA-N |
Molecular Weight | 798.700 g/mol |
SMILES | [C@@]1([C@]([C@@]([C@]([C@](O1)(O[C@]1([C@]([C@@]([C@@](COC(=O)C)(O1)[H])(OC(=O)C)[H])(OC(=O)C)[H])COC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C1=CC=C(C=C1)OC(=O)C)[H] |