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132586-69-7 | Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[(1S)-1-hydroxyethyl]-5'-oxo-, (1S,2'R,4aS,7aS)-
CAS No: 132586-69-7 Catalog No: AG0010VF MDL No:MFCD13186914
Product Description
Catalog Number:
AG0010VF
Chemical Name:
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[(1S)-1-hydroxyethyl]-5'-oxo-, (1S,2'R,4aS,7aS)-
CAS Number:
132586-69-7
Molecular Formula:
C20H24O12
Molecular Weight:
456.3974
MDL Number:
MFCD13186914
IUPAC Name:
(1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid
InChI:
InChI=1S/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11+,12+,13+,14-,15+,18-,19-,20+/m0/s1
InChI Key:
GGLAWDIODKKBQZ-SZSWQRSVSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
880
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
456.127g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
456.4g/mol
Monoisotopic Mass:
456.127g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
Literature
| Title | Journal |
|---|---|
| Evaluation of natural products as inhibitors of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase. | Journal of natural products 19910101 |
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