Geometry & MOs

Info

ID:

215518

PubChem CID:

85084854

Reduced:

O13C59H72 (1)

Stoich.:

A13B59C72 (1)

Weight, g/mol:

989.5685

ΔHf, kcal/mol:

-478.77

Dipole, Da:

5.14

IP(EA), eV:

 -9.32(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-(4,6-dimethyl-5-oxoocta-2,6-dien-2-yl)-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-methyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,7,13,14,21,27-hexazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide

Drug info:

PubChemData

Smile

CCC1=C(C(=O)C(=C(O1)C(C)C(C(C)C(C(=CC(C)C2=C(C(=O)C(=C(O2)C(C)C(CC)OC(=O)C(C3=CC=CC=C3)OC)C)C)C)OC(=O)C(C4=CC=CC=C4)OC)OC(=O)C(C5=CC=CC=C5)OC)C)C

DOS

IR

Vibrations