Chebulagic acid

CAT: 0862-GY5277-5mgSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0862-GY5277-5mgSize:5 mg

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CAS Number

23094-71-5

HS Code

3201909080

Purity

95.00%

Molecular Formula

C41H30O27

Molecular Weight

954.66

Storage Conditions

+4°C

Hazardous Class

Not hazardous

Chemical Information

Chebulagic Acid

Chebulagic acid is a tannin.

CAS Number	23094-71-5
PubChem CID	442674
IUPAC Name	2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-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-29-yl]acetic acid
Molecular Formula	C41H30O27
Molecular Weight	954.7
XLogP	0.4
Topological Polar Surface Area	447
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	5
Heavy Atom Count	68
Formal Charge	0
Complexity	1970

SMILES

C1[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(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1

InChIKey

HGJXAVROWQLCTP-YABCKIEDSA-N

Chemical Structure

2D Structure

CAS: 23094-71-5

CID: 442674

Formula: C41H30O27

MW: 954.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	954.7
XLogP3	0.4
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	27
Rotatable Bond Count	5
Exact Mass	954.09744568
Monoisotopic Mass	954.09744568
Topological Polar Surface Area	447 Å²
Heavy Atom Count	68
Formal Charge	0
Complexity	1970
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TQ0180-01	Chebulagic acid
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Chebulagic acid

Chemical Information

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