Geometry & MOs

Info

ID:

127738

PubChem CID:

51013233

Reduced:

NSO2C16H23 (1)

Stoich.:

ABC2D16E23 (1)

Weight, g/mol:

729.466327

ΔHf, kcal/mol:

-72.53

Dipole, Da:

4.51

IP(EA), eV:

 -9.7(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3S,4S,7S,8R,9R,10S,11S,13S,15S)-8-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-3-[(1S)-1-hydroxypropyl]-3,7,9,11,13,15-hexamethyl-2,5,14-trioxatricyclo[9.2.1.11,4]pentadecan-6-one

Drug info:

PubChemData

Smile

C[C@@H]([C@H]1C[C@@H]2CC[C@H]1C2)NS(=O)(=O)CC3=CC=CC=C3

DOS

IR

Vibrations