Geometry & MOs

Info

ID:

84157

PubChem CID:

49864639

Reduced:

N5O16C54H89 (1)

Stoich.:

A5B16C54D89 (1)

Weight, g/mol:

1151.63841

ΔHf, kcal/mol:

-729.78

Dipole, Da:

10.96

IP(EA), eV:

 -8.44(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-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]-methylamino]ethylamino]-4-oxoquinoline-3-carboxylate

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)CCNCCNC3=CC4=C(C=C3)C(=O)C(=CN4C)C(=O)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations