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Methyl chebulagate

CAT: 0013-GTR19242951-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19242951-02Size:10 mg
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Description
Methyl chebulagate is a natural product compound for life sciences research. It has been utilized in in vitro studies investigating its antioxidant and enzyme-inhibitory properties relevant to metabolic and inflammatory pathways.
CAS Number
2219375-35-4
Smiles
O=C1OCC2OC (OC (=O) C3=CC (O) =C (O) C (O) =C3) C4OC (=O) C5=CC (O) =C (O) C=6OC (=O) C (O) C (C65) C (C (=O) OC2C4OC (=O) C7=CC (O) =C (O) C (O) =C7C=8C (O) =C (O) C (O) =CC18) CC (=O) OC
Molecular Formula
C42H32O27
Molecular Weight
968.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[13,14,15,18,19,20,31,35,36-Nonahydroxy-29-(2-methoxy-2-oxoethyl)-2,10,23,28,32-pentaoxo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-5-yl] 3,4,5-trihydroxybenzoate
CAS Number2219375-35-4
PubChem CID176419454
IUPAC Name[13,14,15,18,19,20,31,35,36-nonahydroxy-29-(2-methoxy-2-oxoethyl)-2,10,23,28,32-pentaoxo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-5-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC42H32O27
Molecular Weight968.7
XLogP0.7
Topological Polar Surface Area436
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count27
Rotatable Bond Count6
Heavy Atom Count69
Formal Charge0
Complexity1990
SMILES
COC(=O)CC1C2C(C(=O)OC3=C2C(=CC(=C3O)O)C(=O)OC4C5C(C(COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)OC4OC(=O)C8=CC(=C(C(=C8)O)O)O)OC1=O)O
InChI
InChI=1S/C42H32O27/c1-62-20(48)7-13-23-24-12(6-18(47)28(52)33(24)66-41(61)31(23)55)39(59)68-35-34-32(65-40(13)60)19(64-42(35)69-36(56)9-2-14(43)25(49)15(44)3-9)8-63-37(57)10-4-16(45)26(50)29(53)21(10)22-11(38(58)67-34)5-17(46)27(51)30(22)54/h2-6,13,19,23,31-32,34-35,42-47,49-55H,7-8H2,1H3
InChIKey
XUIXRGDBKJHHNC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [13,14,15,18,19,20,31,35,36-Nonahydroxy-29-(2-methoxy-2-oxoethyl)-2,10,23,28,32-pentaoxo-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-5-yl] 3,4,5-trihydroxybenzoate
CAS: 2219375-35-4
CID: 176419454
Formula: C42H32O27
MW: 968.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight968.7
XLogP30.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count27
Rotatable Bond Count6
Exact Mass968.11309574
Monoisotopic Mass968.11309574
Topological Polar Surface Area436 Ų
Heavy Atom Count69
Formal Charge0
Complexity1990
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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