1.0 2010-04-08 22:10:46 UTC 2018-05-29 01:05:49 UTC FDB013541 Rebaudioside D Constituent of Stevia rebaudiana (stevia) Rebaudioside D C50H80O28 1129.1534 1128.483611976 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate 63279-13-0 CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3 RPYRMTHVSUWHSV-UHFFFAOYSA-N belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Steviol glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Fatty acyl glycosides Hydrocarbon derivatives Kaurane diterpenoids Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diterpenoid Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steviol glycoside logp -1.89 ALOGPS logs -1.69 ALOGPS solubility 2.30e+01 g/l ALOGPS melting_point Mp 283-286° logp -5.7 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate ChemAxon average_mass 1129.1534 ChemAxon mono_mass 1128.483611976 ChemAxon smiles CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C50H80O28 ChemAxon inchi InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3 ChemAxon inchikey RPYRMTHVSUWHSV-UHFFFAOYSA-N ChemAxon polar_surface_area 453.28 ChemAxon refractivity 250.98 ChemAxon polarizability 114.59 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 27 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 52893 Specdb::MsMs 52894 Specdb::MsMs 52895 Specdb::MsMs 167049 Specdb::MsMs 167050 Specdb::MsMs 167051 Specdb::MsMs 2716512 Specdb::MsMs 2716513 Specdb::MsMs 2716514 Specdb::MsMs 2962431 Specdb::MsMs 2962432 Specdb::MsMs 2962433 Specdb::NmrOneD 128628 Specdb::NmrOneD 128629 Specdb::NmrOneD 128630 Specdb::NmrOneD 128631 Specdb::NmrOneD 128632 Specdb::NmrOneD 128633 Specdb::NmrOneD 128634 Specdb::NmrOneD 128635 Specdb::NmrOneD 128636 Specdb::NmrOneD 128637 Specdb::NmrOneD 128638 Specdb::NmrOneD 128639 Specdb::NmrOneD 128640 Specdb::NmrOneD 128641 Specdb::NmrOneD 128642 Specdb::NmrOneD 128643 Specdb::NmrOneD 128644 Specdb::NmrOneD 128645 Specdb::NmrOneD 128646 Specdb::NmrOneD 128647 HMDB34948 #<Reference:0x000055ce31c53a78>