Geometry & MOs

Info

ID:

7258

PubChem CID:

71746

Reduced:

NO7C31H37 (1)

Stoich.:

AB7C31D37 (1)

Weight, g/mol:

535.257003

ΔHf, kcal/mol:

-254.83

Dipole, Da:

4.47

IP(EA), eV:

 -9.78(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-prop-1-enyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate

Drug info:

PubChemData

Smile

CC=CC1O[C@@]23CC[C@]([C@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)O)C)(O1)C(=O)COC(=O)C6=CC=NC=C6

DOS

IR

Vibrations