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88508-72-9 | (3s,6r,9r,14ar)-3,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone
CAS No: 88508-72-9 Catalog No: AG00489O MDL No:
Product Description
Catalog Number:
AG00489O
Chemical Name:
(3s,6r,9r,14ar)-3,6-dimethyl-9-[6-(oxiran-2-yl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone
CAS Number:
88508-72-9
Molecular Formula:
C21H32N4O6
Molecular Weight:
436.5020
IUPAC Name:
(3R,6R,9S,12R)-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
InChI:
InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14+,15+,17?/m0/s1
InChI Key:
GNYCTMYOHGBSBI-XAULAINKSA-N
SMILES:
O=C1N[C@H](CCCCCC(=O)C2CO2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@H]1C)C
Properties
Complexity:
741
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
436.232g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
436.509g/mol
Monoisotopic Mass:
436.232g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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