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86971-04-2 | Acetamide,N-[8-(acetyloxy)-8a-[(acetyloxy)acetyl]-1,4,4a,5,8,8a-hexahydro-6-methyl-4-oxo-2-quinazolinyl]-,(4aa,8a,8aa)- (9CI)
CAS No: 86971-04-2 Catalog No: AG004HL6 MDL No:
Product Description
Catalog Number:
AG004HL6
Chemical Name:
Acetamide,N-[8-(acetyloxy)-8a-[(acetyloxy)acetyl]-1,4,4a,5,8,8a-hexahydro-6-methyl-4-oxo-2-quinazolinyl]-,(4aa,8a,8aa)- (9CI)
CAS Number:
86971-04-2
Molecular Formula:
C17H21N3O7
Molecular Weight:
379.3645
IUPAC Name:
[2-[(4aS,8S,8aS)-2-acetamido-8-acetyloxy-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C17H21N3O7/c1-8-5-12-15(25)19-16(18-9(2)21)20-17(12,13(24)7-26-10(3)22)14(6-8)27-11(4)23/h6,12,14H,5,7H2,1-4H3,(H2,18,19,20,21,25)/t12-,14+,17-/m1/s1
InChI Key:
UCAIDGDMOOBGSO-HACGYAERSA-N
SMILES:
CC(=O)O[C@H]1C=C(C)C[C@H]2[C@@]1(N=C(NC(=O)C)NC2=O)C(=O)COC(=O)C
Properties
Complexity:
771
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
379.138g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
379.369g/mol
Monoisotopic Mass:
379.138g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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