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87697-99-2 | Benzoic acid,4-hydroxy-, (2R,3S)-1,2,3,4-butanetetrayl ester, rel- (9CI)
CAS No: 87697-99-2 Catalog No: AG004GLO MDL No:
Product Description
Catalog Number:
AG004GLO
Chemical Name:
Benzoic acid,4-hydroxy-, (2R,3S)-1,2,3,4-butanetetrayl ester, rel- (9CI)
CAS Number:
87697-99-2
Molecular Formula:
C32H26O12
Molecular Weight:
602.5416
IUPAC Name:
[(2S,3R)-2,3,4-tris[(4-hydroxybenzoyl)oxy]butyl] 4-hydroxybenzoate
InChI:
InChI=1S/C32H26O12/c33-23-9-1-19(2-10-23)29(37)41-17-27(43-31(39)21-5-13-25(35)14-6-21)28(44-32(40)22-7-15-26(36)16-8-22)18-42-30(38)20-3-11-24(34)12-4-20/h1-16,27-28,33-36H,17-18H2/t27-,28+
InChI Key:
UFYXGHSICNSXJL-HNRBIFIRSA-N
SMILES:
Oc1ccc(cc1)C(=O)O[C@H]([C@H](OC(=O)c1ccc(cc1)O)COC(=O)c1ccc(cc1)O)COC(=O)c1ccc(cc1)O
Properties
Complexity:
863
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
602.142g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
602.548g/mol
Monoisotopic Mass:
602.142g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
Literature
| Title | Journal |
|---|---|
| Inhibition mechanisms of HIV-1, Mo-MuLV and AMV reverse transcriptases by Kelletinin A from Buccinulum corneum. | Experientia 19960815 |
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