Geometry & MOs

Info

ID:

161597

PubChem CID:

57392099

Reduced:

N8O14C61H78 (1)

Stoich.:

A8B14C61D78 (1)

Weight, g/mol:

1158.563749

ΔHf, kcal/mol:

-565.86

Dipole, Da:

8.59

IP(EA), eV:

 -8.67(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,6S,9S,11R,15S,18S,20Z,23S,26S,28R)-3-(3-aminopropyl)-11,28-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,25-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,24-hexazatricyclo[24.3.0.09,13]nonacos-20-ene-23-carboxylate

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCC[C@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)CCCN)O)C(=O)O

DOS

IR

Vibrations