Procyanidin

C30H26O13CAS 4852-22-6594.53 g/mol

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OHOHOHOHOOHOOHOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C30H26O13
Molar mass
594.53 g/mol
Exact mass
594.1373 Da
logP
2.73Crippen estimate
Polar surface area
230.0 Ų
H-bond donors / acceptors
10 / 13
Rotatable bonds
4

Hazards

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

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Identifiers

CAS number
4852-22-6
SMILES
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C(O)C1O)C2
InChIKey
HGVVOUNEGQIPMS-UHFFFAOYSA-N
InChI
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.72 (m, J = 7.7, 1.6 Hz, 1H), 6.72 (m, J = 7.7, 1.6 Hz, 1H), 6.61 (m, J = 7.7 Hz, 1H), 6.61 (d, J = 1.6 Hz, 1H), 6.61 (m, J = 7.7 Hz, 1H), 6.61 (d, J = 1.6 Hz, 1H), 5.81 (d, J = 1.6 Hz, 1H), 5.80 (d, J = 1.6 Hz, 1H), 5.74 (d, J = 1.6 Hz, 1H), 5.73 (d, J = 1.6 Hz, 1H), 5.70 (d, J = 7.0 Hz, 1H), 5.67 (d, J = 7.0 Hz, 1H), 5.46 (d, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.35 (q, J = 7.0 Hz, 1H), 3.20 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.0, 161.1, 157.1, 156.8, 156.2, 154.9, 142.6, 142.6, 141.6, 141.6, 135.6, 134.8, 134.8, 120.9, 120.9, 117.1, 117.1, 115.5, 115.5, 109.5, 106.2, 95.2, 95.0, 93.9, 93.7, 86.6, 84.0, 81.0, 72.1, 30.1.
[M + H]+
[M + H]+ Calcd for C30H27O13 595.1446
[M + Na]+
[M + Na]+ Calcd for C30H26NaO13 617.1266
[M − H]−
[M − H]− Calcd for C30H25O13 593.1301
Elemental analysis
Anal. Calcd for C30H26O13: C, 60.61; H, 4.41.

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Names and synonyms

4 names
  • 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
  • 2H-1-Benzopyran-3,4,5,7-tetrol, 2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-
  • 3,3′,4,4′,5,7-Flavanhexol, 2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-chromanyl]oxy]-
  • 2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

Work with Procyanidin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tiliroside20316-62-5 Tribuloside22153-44-2

Elsewhere

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