PROCYANIDIN C2

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID001028796

Structure

InChI Key MOJZMWJRUKIQGL-WNCKYJNFSA-N
Smiles C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
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+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H38O18
Molecular Weight 866.21
AlogP 4.44
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 5.0
Polar Surface Area 331.14
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 29106-49-8
NORMAN SUSDAT
PubChem 11182062
ChemSpider 9357147.0
CONTENTS