Geometry & MOs

Info

ID:

161056

PubChem CID:

57390641

Reduced:

N4O17C62H100 (1)

Stoich.:

A4B17C62D100 (1)

Weight, g/mol:

1199.755632

ΔHf, kcal/mol:

-797.32

Dipole, Da:

10.24

IP(EA), eV:

 -8.49(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 1-cyclopropyl-6-[3-[4-[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]piperazin-1-yl]propyl]-4-oxoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CCN3CCN(CC3)CCCC4=CC5=C(C=C4)N(C=C(C5=O)C(=O)OCC)CC)(C)OC)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations