chempirical

Procyanidin C1

C45H38O18CAS 37064-30-5866.78 g/mol

Open in Covalent MOL file
OHOHOHOHOOHHOOHOOHHOOHHOOHOOHHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C45H38O18
Molar mass
866.78 g/mol
Exact mass
866.2058 Da
logP
4.44Crippen estimate
Polar surface area
331.1 Ų
H-bond donors / acceptors
15 / 18
Rotatable bonds
5
Stereocentres
R, R, R, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
37064-30-5
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey
MOJZMWJRUKIQGL-XILRTYJMSA-N
InChI
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • [4,8′:4′,8′′-Ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-, (2R,2′R,2′′R,3R,3′R,3′′R,4R,4′S)-
  • [4,8′:4′,8′′-Ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol, 2,2′,2′′-tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro-, [2R-[2α,3α,4β[2′R*,3′R*,4′S*(2′′R*,3′′R*)]]]-
  • (2R,2′R,2′′R,3R,3′R,3′′R,4R,4′S)-2,2′,2′′-Tris(3,4-dihydroxyphenyl)-3,3′,3′′,4,4′,4′′-hexahydro[4,8′:4′,8′′-ter-2H-1-benzopyran]-3,3′,3′′,5,5′,5′′,7,7′,7′′-nonol
  • Procyanidol C1
  • Proanthocyanidin C1
  • Cinnamtannin A1

Work with Procyanidin C1

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

(-)-Catechol18829-70-468 % similar (+)-Epicatechin35323-91-268 % similar (+)-Catechin hydrate225937-10-064 % similar (+)-Catechin hydrate88191-48-464 % similar (-)-Gallocatechin3371-27-552 % similar 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-tetrol4852-22-643 % similar (-)-Catechin gallate130405-40-242 % similar Astilbin29838-67-337 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook