Geometry & MOs

Info

ID:

192866

PubChem CID:

78321829

Reduced:

PN2O19C68H129 (1)

Stoich.:

AB2C19D68E129 (1)

Weight, g/mol:

1234.5086

ΔHf, kcal/mol:

-1158.03

Dipole, Da:

3.56

IP(EA), eV:

 -9.84(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-cyclopropyl-7-[4-[[5-[[4-[1-cyclopropyl-6-fluoro-3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyl-8-methoxy-4-oxoquinolin-7-yl]-2-methylpiperazin-1-yl]methyl]-2-oxo-1,3-dioxol-4-yl]methyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCC[C@H](CC(=O)N[C@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O

DOS

IR

Vibrations