Geometry & MOs

Info

ID:

220098

PubChem CID:

85165240

Reduced:

S2N4O9C29H38 (1)

Stoich.:

A2B4C9D29E38 (1)

Weight, g/mol:

650.402998

ΔHf, kcal/mol:

-276.86

Dipole, Da:

3.33

IP(EA), eV:

 -9.02(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one

Drug info:

PubChemData

Smile

CCN(C)C(=O)CCSCC1CC(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])SC3=C(N4C(C3C)C(C4=O)C(C)O)C(=O)O

DOS

IR

Vibrations