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10023-11-7 | 1H-Naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-5,10-dioxo-1-propyl-, (1R,3S)-
CAS No: 10023-11-7 Catalog No: AG0001B6 MDL No:
Product Description
Catalog Number:
AG0001B6
Chemical Name:
1H-Naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-5,10-dioxo-1-propyl-, (1R,3S)-
CAS Number:
10023-11-7
Molecular Formula:
C18H18O6
Molecular Weight:
330.3319
IUPAC Name:
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
InChI:
InChI=1S/C18H18O6/c1-2-4-13-16-11(7-9(24-13)8-14(20)21)17(22)10-5-3-6-12(19)15(10)18(16)23/h3,5-6,9,13,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,13+/m0/s1
InChI Key:
XWXZEYLPRXYHQC-TVQRCGJNSA-N
SMILES:
CCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(C2=O)cccc1O
UNII:
L0RG5J840S
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
330.11g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
330.336g/mol
Monoisotopic Mass:
330.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Pyranonaphthoquinone lactones: a new class of AKT selective kinase inhibitors alkylate a regulatory loop cysteine. | Journal of medicinal chemistry 20090423 |
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