Daphylloside

Daphylloside
Compound Structure:
Synonyms: (1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra
Compound ID: NMPC-948
PubChem ID:

21602024
Molecular Formula: C19H26O12
Canonical SMILES: CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
InChIKey: YSOBQIMODQOGKQ-HOZAMIDDSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

446.4 g/mol

XLogP3-AA

-2.9

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

12

Rotatable Bond Count

8

Exact Mass

446.14242626 g/mol

Monoisotopic Mass

446.14242626 g/mol

Topological Polar Surface Area

181Ų

Heavy Atom Count

31

Formal Charge

0

Complexity

748

Isotope Atom Count

0

Defined Atom Stereocenter Count

9

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                                                                                             
Source Species: Borreria verticillata.
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