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Celangulin III

CAT: 0013-GTR19279991-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279991-02Size:50 mg
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Description
Celangulin III is a naturally occurring compound found in Tripterygium wilfordii and Begonia fimbristipula.
CAS Number
144379-42-0
Smiles
C (OC (C (C) C) =O) [C@@]12[C@]3 ([C@H] (OC (C) =O) [C@] (C (C) (C) O3) ([C@@H] (OC (C) =O) [C@@H]1OC (=O) C4=CC=CC=C4) [H]) [C@@] (C) (O) C[C@H] (OC (C) =O) [C@@H]2OC (C) =O
Molecular Formula
C34H44O14
Molecular Weight
676.71
Notes
For research use only.

Chemical Information

Celangulin III
CAS Number144379-42-0
PubChem CID44151458
IUPAC Name[(1S,2S,4S,5R,7R,8R,9R,12R)-4,5,8,12-tetraacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Molecular FormulaC34H44O14
Molecular Weight676.7
XLogP2.6
Topological Polar Surface Area187
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count48
Formal Charge0
Complexity1300
SMILES
CC(C)C(=O)OCC12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H44O14/c1-17(2)29(39)42-16-33-26(45-20(5)37)23(43-18(3)35)15-32(9,41)34(33)27(46-21(6)38)24(31(7,8)48-34)25(44-19(4)36)28(33)47-30(40)22-13-11-10-12-14-22/h10-14,17,23-28,41H,15-16H2,1-9H3/t23-,24+,25+,26-,27+,28-,32-,33?,34-/m0/s1
InChIKey
ARLOYSQKSCYUOB-CZEMSBAUSA-N
Chemical Structure
2D Structure
2D structure of Celangulin III
CAS: 144379-42-0
CID: 44151458
Formula: C34H44O14
MW: 676.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.7
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass676.27310607
Monoisotopic Mass676.27310607
Topological Polar Surface Area187 Ų
Heavy Atom Count48
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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