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10023-07-1 | 4a,10a-Epoxy-1H-naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-5,10-dioxo-1-propyl-, (1R,3S,4aS,10aR)-
CAS No: 10023-07-1 Catalog No: AG0001B7 MDL No:
Product Description
Catalog Number:
AG0001B7
Chemical Name:
4a,10a-Epoxy-1H-naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-5,10-dioxo-1-propyl-, (1R,3S,4aS,10aR)-
CAS Number:
10023-07-1
Molecular Formula:
C18H18O7
Molecular Weight:
346.3313
IUPAC Name:
2-[(1S,10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
InChI:
InChI=1S/C18H18O7/c1-2-4-12-18-16(23)14-10(5-3-6-11(14)19)15(22)17(18,25-18)8-9(24-12)7-13(20)21/h3,5-6,9,12,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,12-,17-,18+/m1/s1
InChI Key:
RJPAAOHQLUUTRQ-KSVPUCKHSA-N
SMILES:
CCC[C@H]1O[C@H](CC(=O)O)C[C@@]23[C@@]1(O2)C(=O)c1c(O)cccc1C3=O
UNII:
H1POH9E7JP
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
346.105g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
346.335g/mol
Monoisotopic Mass:
346.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Engineered biosynthesis of the antiparasitic agent frenolicin B and rationally designed analogs in a heterologous host. | The Journal of antibiotics 20111201 |
| Pyranonaphthoquinone lactones: a new class of AKT selective kinase inhibitors alkylate a regulatory loop cysteine. | Journal of medicinal chemistry 20090423 |
| From natural products to bioorganic chemistry. What's next? | Journal of medicinal chemistry 20061116 |
| Solution structure and backbone dynamics of the holo form of the frenolicin acyl carrier protein. | Biochemistry 20030429 |
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