Geometry & MOs

Info

ID:

84158

PubChem CID:

49864649

Reduced:

ClN5O16C58H94 (1)

Stoich.:

AB5C16D58E94 (1)

Weight, g/mol:

1149.586374

ΔHf, kcal/mol:

-739.11

Dipole, Da:

6.21

IP(EA), eV:

 -8.62(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[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)CCN(C)CCNC3=C(C=C4C(=C3)C(=O)C(=CN4C5CC5)C(=O)OC)Cl)(C)OC)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations