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86971-05-3 | Propanamide,N-[8-(acetyloxy)-8a-[(acetyloxy)acetyl]-1,4,4a,5,8,8a-hexahydro-6-methyl-4-oxo-2-quinazolinyl]-2,2-dimethyl-,(4aa,8a,8aa)- (9CI)
CAS No: 86971-05-3 Catalog No: AG004O3H MDL No:
Product Description
Catalog Number:
AG004O3H
Chemical Name:
Propanamide,N-[8-(acetyloxy)-8a-[(acetyloxy)acetyl]-1,4,4a,5,8,8a-hexahydro-6-methyl-4-oxo-2-quinazolinyl]-2,2-dimethyl-,(4aa,8a,8aa)- (9CI)
CAS Number:
86971-05-3
Molecular Formula:
C20H27N3O7
Molecular Weight:
421.4443
IUPAC Name:
[2-[(4aS,8S,8aS)-8-acetyloxy-2-(2,2-dimethylpropanoylamino)-6-methyl-4-oxo-3,4a,5,8-tetrahydroquinazolin-8a-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C20H27N3O7/c1-10-7-13-16(27)21-18(22-17(28)19(4,5)6)23-20(13,14(26)9-29-11(2)24)15(8-10)30-12(3)25/h8,13,15H,7,9H2,1-6H3,(H2,21,22,23,27,28)/t13-,15+,20-/m1/s1
InChI Key:
NYAKVSWFXWACKR-IAMHBRQHSA-N
SMILES:
CC(=O)O[C@H]1C=C(C)C[C@H]2[C@@]1(N=C(NC2=O)NC(=O)C(C)(C)C)C(=O)COC(=O)C
Properties
Complexity:
853
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
421.185g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
421.45g/mol
Monoisotopic Mass:
421.185g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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