7-epi-cylindrospermopsin

[(4S,5R,6S,8S,10R)-10-[(S)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate

Also Known As: 7-epi-cylindrospermopsin|(-)-7-epi-Cylindrospermopsin|[(4S,5R,6S,8S,10R)-10-[(S)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1(11)-en-6-yl]oxidanesulfonic acid|6-((S)-Hydroxy((2aS,3R,4S,5aS,7R)-2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1H-1,8,8b-triazaacenaphthylen-7-yl)methyl)-2,4(1H,3H)-pyrimidinedione|6-[(S)-Hydroxy[[2,2abeta,3,4,5,5abeta,6,7-octahydro-3beta-methyl-4beta-(sulfooxy)-1H-1,8,8b-triazaacenaphthylen]-7alpha-yl]methyl]-2,4(1H,3H)-pyrimidinedione|6-[(S)-Hydroxy[2,2abeta,3,4,5,5abeta,6,7-octahydro-3beta-methyl-4beta-(sulfooxy)-1H-1,8,8b-triazaacenaphthylene-7alpha-yl]methyl]-2,4(1H,3H)-pyrimidinedione|6-[(S)-Hydroxy[3beta-methyl-4beta-(sulfooxy)-2abeta,3,4,5,5abeta,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylene-7alpha-yl]methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Molecular Formula	C15H21N5O7S
Molecular Weight	415.11618 g/mol
LogP	-1.9
Topological Polar Surface Area	177.18 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	9
Rotatable Bonds	4
Exact Mass	415.11618
Heavy Atoms	28
Complexity	989.8

Chemical Identifiers

CAS Number	265652-18-4
SMILES	C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O