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Chebulinic acid 10mg

CAT: 0628-A16208-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A16208-10Size:10 mg
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CAS Number
18942-26-2

Chemical Information

Chebulinic Acid

chebulinic acid has been reported in Terminalia, Terminalia chebula, and Lumnitzera racemosa with data available.

CAS Number18942-26-2
PubChem CID99937814
IUPAC Name2-[(4R,5S,7R,8R,11S,12S,13R,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
Molecular FormulaC41H32O27
Molecular Weight956.7
XLogP0.7
Topological Polar Surface Area447
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1880
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33-,34+,41-/m0/s1
InChIKey
YGVHOSGNOYKRIH-AVXZFDTDSA-N
Chemical Structure
2D Structure
2D structure of Chebulinic Acid
CAS: 18942-26-2
CID: 99937814
Formula: C41H32O27
MW: 956.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.7
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count27
Rotatable Bond Count12
Exact Mass956.11309574
Monoisotopic Mass956.11309574
Topological Polar Surface Area447 Ų
Heavy Atom Count68
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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