| CAS Number | 103883-03-0 |
| Catalog Number | AG008S0D(AGN-PC-0OSN74) |
| Chemical Name | Procyanidin A1 |
| IUPAC Name | (1R,5R,6S,13S,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| InChI | InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29-,30-/m0/s1 |
| InChI Key | NSEWTSAADLNHNH-LQBIBLAPSA-N |
| MDL Number | MFCD04039846 |
| Molecular Formula | C30H24O12 |
| Molecular Weight | 576.5044 |
| SMILES | c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc4c(c3O2)[C@H]5c6c(cc(cc6O[C@](C5O)(O4)c7ccc(c(c7)O)O)O)O)O)O)O)O |
| Synonyms | procyanidin A1,
Procyanidin A1,
103883-03-0,
|
| Complexity | 986 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 576.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 576.51g/mol |
| Monoisotopic Mass | 576.127g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 210A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number