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126655-10-5 | 2H-1-Benzopyran-4-acetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)-
CAS No: 126655-10-5 Catalog No: AG000T1T MDL No:
Product Description
Catalog Number:
AG000T1T
Chemical Name:
2H-1-Benzopyran-4-acetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)-
CAS Number:
126655-10-5
Molecular Formula:
C17H16O8
Molecular Weight:
348.3041
IUPAC Name:
2-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
InChI:
InChI=1S/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/t9-,16+,17+/m0/s1
InChI Key:
SBSHGFDVQPIUCS-SZQIBGDISA-N
SMILES:
OC(=O)C[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
348.085g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
348.307g/mol
Monoisotopic Mass:
348.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
| Title | Journal |
|---|---|
| Two new triterpenes from the Rhizome of Dryopteris crassirhizoma, and inhibitory activities of its constituents on human immunodeficiency virus-1 protease. | Chemical & pharmaceutical bulletin 20080501 |
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