Geometry & MOs

Info

ID:

16202

PubChem CID:

461390

Reduced:

N9O14C66H105 (1)

Stoich.:

A9B14C66D105 (1)

Weight, g/mol:

1247.778099

ΔHf, kcal/mol:

-677.07

Dipole, Da:

7.75

IP(EA), eV:

 -8.7(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[[4-(3,7-dimethylocta-2,6-dienoxy)phenyl]methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

Drug info:

PubChemData

Smile

CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OCC=C(C)CCC=C(C)C)C(C)C)C

DOS

IR

Vibrations