1.0 2010-04-08 22:09:30 UTC 2025-11-18 23:25:09 UTC FDB011177 (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] Constituent of Carthamus tinctorius (safflower). (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] is found in fats and oils and herbs and spices. (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] (15a,20R)-Dihydroxypregn-4-en-3-one 20-O-[b-D-glucopyranosyl-(1->4)-6-O-acetyl-b-D-glucopyranoside] (15a,20R)-Dihydroxypregn-4-en-3-one 20-O-[b-D-glucosyl-(1->4)-6-O-acetyl-b-D-glucoside] C35H54O14 698.7949 698.351356436 [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3 UXRVDKWULKVYPG-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 3-oxo delta-4-steroids Acetals Carboxylic acid esters Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Disaccharides Gluco/mineralocorticoids, progestogins and derivatives Hydrocarbon derivatives Hydroxysteroids Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 15-hydroxysteroid 3-oxo-delta-4-steroid 3-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Disaccharide Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Pregnane-skeleton Primary alcohol Progestogin-skeleton Secondary alcohol Steroidal glycoside logp -0.88 ALOGPS logs -3.03 ALOGPS solubility 6.52e-01 g/l ALOGPS melting_point Mp 145-146° logp -0.47 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate ChemAxon average_mass 698.7949 ChemAxon mono_mass 698.351356436 ChemAxon smiles CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C ChemAxon formula C35H54O14 ChemAxon inchi InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3 ChemAxon inchikey UXRVDKWULKVYPG-UHFFFAOYSA-N ChemAxon polar_surface_area 221.9 ChemAxon refractivity 169.3 ChemAxon polarizability 73.33 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 747288 Specdb::CMs 747289 Specdb::CMs 747290 Specdb::CMs 747291 Specdb::CMs 747292 Specdb::CMs 747293 Specdb::CMs 747294 Specdb::CMs 747295 Specdb::CMs 747296 Specdb::CMs 747297 Specdb::CMs 747298 Specdb::CMs 747299 Specdb::CMs 747300 Specdb::CMs 747301 Specdb::CMs 747302 Specdb::CMs 747303 Specdb::CMs 747304 Specdb::CMs 747305 Specdb::CMs 747306 Specdb::CMs 747307 Specdb::CMs 747308 Specdb::CMs 747309 Specdb::CMs 747310 Specdb::CMs 747311 Specdb::CMs 747312 Specdb::NmrOneD 118478 Specdb::NmrOneD 118479 Specdb::NmrOneD 118480 Specdb::NmrOneD 118481 Specdb::NmrOneD 118482 Specdb::NmrOneD 118483 Specdb::NmrOneD 118484 Specdb::NmrOneD 118485 Specdb::NmrOneD 118486 Specdb::NmrOneD 118487 Specdb::NmrOneD 118488 Specdb::NmrOneD 118489 Specdb::NmrOneD 118490 Specdb::NmrOneD 118491 Specdb::NmrOneD 118492 Specdb::NmrOneD 118493 Specdb::NmrOneD 118494 Specdb::NmrOneD 118495 Specdb::NmrOneD 118496 Specdb::NmrOneD 118497 Specdb::MsMs 70155 Specdb::MsMs 70156 Specdb::MsMs 70157 Specdb::MsMs 128595 Specdb::MsMs 128596 Specdb::MsMs 128597 Specdb::MsMs 3047131 Specdb::MsMs 3047132 Specdb::MsMs 3047133 Specdb::MsMs 3096745 Specdb::MsMs 3096746 Specdb::MsMs 3096747 HMDB33168 #<Reference:0x000055ce31feaa88> Fats and oils Unknown generic Herbs and Spices Unknown generic