Geometry & MOs

Info

ID:

127478

PubChem CID:

51003416

Reduced:

N5O10C45H71 (1)

Stoich.:

A5B10C45D71 (1)

Weight, g/mol:

856.482036

ΔHf, kcal/mol:

-457.24

Dipole, Da:

9.24

IP(EA), eV:

 -8.55(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,6R,7S,9S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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)NC)O)(C)O)C)CCCN(CCC#N)C(=O)NC3=CC4=CC=CC=C4C=C3)C)O)(C)O

DOS

IR

Vibrations