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Phlorigidoside B

CAT: 0926-NLA24846-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NLA24846-02Size:10 mg
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CAS Number
288248-46-4
MDL Number
MFCD17214924
Smiles
CC (=O) OC1 (CC (C2 (C1C (OC=C2C (=O) OC) OC3C (C (C (C (O3) CO) O) O) O) O) O) C
Molecular Formula
C19H28O13
Molecular Weight
464.4 g/mol
Controlled
No

Chemical Information

Phlorigidoside B

methyl (1S,4aR,5R,7S,7aS)-7-(acetyloxy)-4a,5-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate has been reported in Barleria lupulina, Phlomis rigida, and Lamium amplexicaule with data available.

CAS Number288248-46-4
PubChem CID91885038
IUPAC Namemethyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC19H28O13
Molecular Weight464.4
XLogP-2.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity770
SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
InChI
InChI=1S/C19H28O13/c1-7(21)32-18(2)4-10(22)19(27)8(15(26)28-3)6-29-17(14(18)19)31-16-13(25)12(24)11(23)9(5-20)30-16/h6,9-14,16-17,20,22-25,27H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,16+,17+,18+,19-/m1/s1
InChIKey
HTOSOQRDFDYOGW-OKJPHAGLSA-N
Chemical Structure
2D Structure
2D structure of Phlorigidoside B
CAS: 288248-46-4
CID: 91885038
Formula: C19H28O13
MW: 464.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.4
XLogP3-2.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass464.15299094
Monoisotopic Mass464.15299094
Topological Polar Surface Area202 Ų
Heavy Atom Count32
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-N3080Phlorigidoside B
GTR19228614-01Phlorigidoside C
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