1.0 2019-09-16 21:24:13 UTC 2019-11-26 03:24:13 UTC FDB093580 Sphaerobioside acetate C41H44O21 872.782 872.237508437 (2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate (2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1 YZCUKNHEZJTCLY-VFERETTOSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Carbonyl compounds Carboxylic acid esters Chromones Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol esters Phenolic glycosides Phenoxy compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Disaccharide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ester Phenolic glycoside Phenoxy compound Pyran Pyranone Vinylogous acid logp 2.76 ALOGPS logs -4.07 ALOGPS solubility 7.48e-02 g/l ALOGPS logp 2.64 ChemAxon pka_strongest_acidic 7.28 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (2R,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-methyl-2-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)oxan-2-yl]methoxy}oxan-3-yl acetate ChemAxon average_mass 872.782 ChemAxon mono_mass 872.237508437 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(OC=C(C4=O)C4=CC=C(OC(C)=O)C=C4)=C3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ChemAxon formula C41H44O21 ChemAxon inchi InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31+,34-,35+,36+,37-,38+,39+,40+,41+/m0/s1 ChemAxon inchikey YZCUKNHEZJTCLY-VFERETTOSA-N ChemAxon polar_surface_area 267.55 ChemAxon refractivity 198.76 ChemAxon polarizability 86.35 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 14 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1327750 Specdb::MsMs 1327751 Specdb::MsMs 1327752 Specdb::MsMs 1442086 Specdb::MsMs 1442087 Specdb::MsMs 1442088 Specdb::MsMs 3609514 Specdb::MsMs 3609515 Specdb::MsMs 3609516 Specdb::MsMs 3609517 Specdb::MsMs 3609518 Specdb::MsMs 3609519 Mundu Type 1 Garcinia dulcis