chempirical

Theaflavin 3

C43H32O20CAS 30462-35-2868.71 g/mol

Open in Covalent MOL file
OOHOOHOHOOHOOHOHOOHOOOHOHHOHOHOOH
EsterEtherPhenol

Properties

Molecular formula
C43H32O20
Molar mass
868.71 g/mol
Exact mass
868.1487 Da
logP
4.18Crippen estimate
Polar surface area
351.1 Ų
H-bond donors / acceptors
13 / 20
Rotatable bonds
6
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
30462-35-2
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey
ZEASWHWETFMWCV-ISBUVJFSSA-N
InChI
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzoic acid, 3,4,5-trihydroxy-, 1,1′-[(3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl]] ester
  • Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis(3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl) ester, [2R-[2α(2R*,3R*),3α]]-
  • Benzoic acid, 3,4,5-trihydroxy-, (3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester
  • Theaflavin 3,3′-digallate
  • Theaflavin 3,3′-di-O-gallate
  • TF3

Work with Theaflavin 3

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Theaflavin 3′-gallate28543-07-991 % similar Theaflavin-3-gallate30462-34-190 % similar (-)-Gallocatechin gallate4233-96-975 % similar Tea extract84650-60-275 % similar Epigallocatechin gallate989-51-575 % similar Epicatechin gallate1257-08-568 % similar (-)-Catechin gallate130405-40-268 % similar Theaflavin4670-05-767 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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