Geometry & MOs

Info

ID:

47575

PubChem CID:

10534486

Reduced:

N3S3O6C32H44 (2)

Stoich.:

A3B3C6D32E44 (2)

Weight, g/mol:

1327.458913

ΔHf, kcal/mol:

-419.44

Dipole, Da:

21.8

IP(EA), eV:

 -9.16(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-phenylphenyl)-N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCCN(CCCN(CCCCCCCCCCN(CCCN(CCCNS(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)S(=O)(=O)C5=CC=C(C=C5)C)S(=O)(=O)C6=CC=C(C=C6)C

DOS

IR

Vibrations