Geometry & MOs

Info

ID:

161466

PubChem CID:

57391750

Reduced:

N9O11C50H69 (1)

Stoich.:

A9B11C50D69 (1)

Weight, g/mol:

1157.546719

ΔHf, kcal/mol:

-472.17

Dipole, Da:

9.33

IP(EA), eV:

 -8.99(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-15-[(1R)-1-hydroxyethyl]-3-[(1S)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCOC1=CC2=C(C=C1)C=C(C=C2)C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)N)CCC6=CC=C(C=C6)O)[C@H](C)O)N

DOS

IR

Vibrations