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37064-30-5 | (2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol
CAS No: 37064-30-5 Catalog No: AG0037LG MDL No:
Product Description
Catalog Number:
AG0037LG
Chemical Name:
(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol
CAS Number:
37064-30-5
Molecular Formula:
C45H38O18
Molecular Weight:
866.7724
IUPAC Name:
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
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
InChI Key:
MOJZMWJRUKIQGL-XILRTYJMSA-N
SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O
UNII:
33516LCW4F
Properties
Complexity:
1550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
866.206g/mol
Formal Charge:
0
Heavy Atom Count:
63
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
15
Isotope Atom Count:
0
Molecular Weight:
866.781g/mol
Monoisotopic Mass:
866.206g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
331A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Reliability of bond dissociation enthalpy calculated by the PM6 method and experimental TEAC values in antiradical QSAR of flavonoids. | Bioorganic & medicinal chemistry 20100101 |
| Antiviral and antioxidant activity of flavonoids and proanthocyanidins from Crataegus sinaica. | Planta medica 20020601 |
| Biological evaluation of proanthocyanidin dimers and related polyphenols. | Journal of natural products 19990701 |
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