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Tricoloroside

CAT: 0013-GTR19227959-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227959-02Size:2 mg
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Description
Tricoloroside
CAS Number
135329-80-5
Smiles
COC (=O) C1=COC (O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) C (C=C) C1CC (=O) OC1CC2C (C1C) C (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) OC=C2C (O) =O
Molecular Formula
C33H46O20
Molecular Weight
762.711
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tricoloroside
CAS Number135329-80-5
PubChem CID146115850
IUPAC Name6-[2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Molecular FormulaC33H46O20
Molecular Weight762.7
XLogP-2.5
Topological Polar Surface Area307
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Heavy Atom Count53
Formal Charge0
Complexity1400
SMILES
CC1C(CC2C1C(OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CC4C(C(OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C
InChI
InChI=1S/C33H46O20/c1-4-12-13(16(29(45)46-3)10-47-30(12)52-32-26(41)24(39)22(37)18(7-34)50-32)6-20(36)49-17-5-14-15(28(43)44)9-48-31(21(14)11(17)2)53-33-27(42)25(40)23(38)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,37-42H,1,5-8H2,2-3H3,(H,43,44)/t11?,12?,13?,14?,17?,18-,19-,21?,22-,23-,24+,25+,26-,27-,30?,31?,32+,33+/m1/s1
InChIKey
DUSIPWCFQJSAEJ-RIJLFCCLSA-N
Chemical Structure
2D Structure
2D structure of Tricoloroside
CAS: 135329-80-5
CID: 146115850
Formula: C33H46O20
MW: 762.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight762.7
XLogP3-2.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Exact Mass762.25824385
Monoisotopic Mass762.25824385
Topological Polar Surface Area307 Ų
Heavy Atom Count53
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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