Geometry & MOs

Info

ID:

191660

PubChem CID:

78174094

Reduced:

S3N9O14C47H59 (1)

Stoich.:

A3B9C14D47E59 (1)

Weight, g/mol:

588.366219

ΔHf, kcal/mol:

-551.47

Dipole, Da:

2.22

IP(EA), eV:

 -8.41(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate

Drug info:

PubChemData

Smile

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)OS(=O)(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

DOS

IR

Vibrations