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Tubuloside A

CAT: 0013-GTR19168928-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168928-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Tubuloside A
CAS Number
112516-05-9
Product Name Alternative
Inhibit, Inhibitor, NOS, Tubuloside A
Field of Research
Immunology & Inflammation
Purity
99.45% (May vary between batches)
Solubility
DMSO:30 mg/mL (36.2 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (2.41 mM)
Smiles
CC1OC (OC2C (OC (=O) \C=C\c3ccc (O) c (O) c3) C (COC3OC (CO) C (O) C (O) C3O) OC (OCCc3ccc (O) c (O) c3) C2OC (C) =O) C (O) C (O) C1O
Molecular Formula
C37H48O21
Molecular Weight
828.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 127258928
CAS Number112516-05-9
PubChem CID127258928
IUPAC Name[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC37H48O21
Molecular Weight828.8
XLogP-1.5
Topological Polar Surface Area331
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count16
Heavy Atom Count58
Formal Charge0
Complexity1340
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+
InChIKey
KZLDMAIXPXOZCX-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of CID 127258928
CAS: 112516-05-9
CID: 127258928
Formula: C37H48O21
MW: 828.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight828.8
XLogP3-1.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count21
Rotatable Bond Count16
Exact Mass828.26880854
Monoisotopic Mass828.26880854
Topological Polar Surface Area331 Ų
Heavy Atom Count58
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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