Geometry & MOs

Info

ID:

127477

PubChem CID:

51003415

Reduced:

N4O10C45H74 (1)

Stoich.:

A4B10C45D74 (1)

Weight, g/mol:

841.520094

ΔHf, kcal/mol:

-491.77

Dipole, Da:

3.55

IP(EA), eV:

 -8.63(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-naphthalen-2-ylurea

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)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)CCCNC(=O)NC(C)C3=CC4=CC=CC=C4C=C3)C)O)(C)O

DOS

IR

Vibrations