Geometry & MOs

Info

ID:

176273

PubChem CID:

76021804

Reduced:

N6O11C47H62 (1)

Stoich.:

A6B11C47D62 (1)

Weight, g/mol:

840.430944

ΔHf, kcal/mol:

-267.22

Dipole, Da:

13.56

IP(EA), eV:

 -7.98(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

phenyl 5-[10-hydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-2,5,8,20-tetraoxo-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-dien-18-yl]hexa-2,4-dienoate

Drug info:

PubChemData

Smile

CC1C(C=CC=CCC(OC(=O)C2CCCN(N2)C(=O)C(NC(=O)C(NC(=O)C(C1O)CCC(=O)C)C(C)C)CC3=CC(=CC=C3)O)C(=CC=CC(=O)N(C)OC4=CN=CC=C4)C)O

DOS

IR

Vibrations