DULCOSIDE A

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BV1X94PJ0P
EPA CompTox DTXSID40983005

Structure

InChI Key CANAPGLEBDTCAF-NTIPNFSCSA-N
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@]34CC[C@H]5[C@@]6(CCC[C@@]([C@H]6CC[C@]5(C3)CC4=C)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)O)O)O)O)O
InChI
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H60O17
Molecular Weight 788.38
AlogP -1.91
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 274.75
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 64432-06-0
NORMAN SUSDAT
FDA SRS BV1X94PJ0P
CONTENTS