Geometry & MOs

Info

ID:

15681

PubChem CID:

447266

Reduced:

N2O22C51H72 (1)

Stoich.:

A2B22C51D72 (1)

Weight, g/mol:

1064.457672

ΔHf, kcal/mol:

-887.6

Dipole, Da:

2.96

IP(EA), eV:

 -8.11(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,11S,12S,13R,21R,22S,23S,24S)-13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-24-[(2S,4S,5S,6R)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-23-(dimethylamino)-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),6,8,14,16-heptaene-6,11,15,17,22-pentol

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@](CC3=CC4=C(C5=C(C(=C4C(=C23)O)O)C6=C(C=C5)[C@@]7([C@H]([C@H]([C@@H]([C@H](O6)O7)O)N(C)C)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@]([C@H]([C@@H](O9)C)O)(C)O)OC)(C)[N+](=O)[O-])C)O)(C)O)OC)OC)(C)O)O

DOS

IR

Vibrations