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Cascaroside C

CAT: 1596-AR-A04842-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A04842-02Size:25 Units
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CAS Number
53823-09-9
Synonyms
9 (10H) -Anthracenone, 10-β-D-glucopyranosyl-8- (β-D-glucopyranosyloxy) -1-hydroxy-3-methyl- (9CI, ACI)
Molecular Formula
C27H32O13
Molecular Weight
564.54
API Name
Anthracene

Chemical Information

Cascaroside C

Cascaroside C is a member of anthracenes.

CAS Number53823-09-9
PubChem CID46173832
IUPAC Name(10S)-1-hydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
Molecular FormulaC27H32O13
Molecular Weight564.5
XLogP-0.7
Topological Polar Surface Area227
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity890
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey
GQPFUOPPYJYZHE-ZHVWOXMGSA-N
Chemical Structure
2D Structure
2D structure of Cascaroside C
CAS: 53823-09-9
CID: 46173832
Formula: C27H32O13
MW: 564.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight564.5
XLogP3-0.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass564.18429107
Monoisotopic Mass564.18429107
Topological Polar Surface Area227 Ų
Heavy Atom Count40
Formal Charge0
Complexity890
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes