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Haploside C

CAT: 0013-GTR19227584-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227584-02Size:2 mg
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Description
Haploside C
CAS Number
108279-04-5
Smiles
COc1cc (ccc1O) -c1oc2c (OC) c (O[C@@H]3O[C@H] (COC (C) =O) [C@@H] (O) [C@H] (O) [C@H]3O[C@@H]3O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]3O) cc (O) c2c (=O) c1O
Molecular Formula
C31H36O18
Molecular Weight
696.611
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Haploside C

Haploside C is a glycoside and a member of flavonoids.

CAS Number108279-04-5
PubChem CID44260015
IUPAC Name[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC31H36O18
Molecular Weight696.6
XLogP-0.4
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Heavy Atom Count49
Formal Charge0
Complexity1200
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]2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)OC)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3/t10-,17+,19-,20+,22+,23-,25+,29+,30-,31+/m0/s1
InChIKey
JGGRFKDDIGORCC-LHYXFQTCSA-N
Chemical Structure
2D Structure
2D structure of Haploside C
CAS: 108279-04-5
CID: 44260015
Formula: C31H36O18
MW: 696.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.6
XLogP3-0.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Exact Mass696.19016430
Monoisotopic Mass696.19016430
Topological Polar Surface Area270 Ų
Heavy Atom Count49
Formal Charge0
Complexity1200
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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