Geometry & MOs

Info

ID:

167451

PubChem CID:

74830232

Reduced:

N7O9C30H38 (2)

Stoich.:

A7B9C30D38 (2)

Weight, g/mol:

1155.41728

ΔHf, kcal/mol:

-709.12

Dipole, Da:

6.6

IP(EA), eV:

 -8.8(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;bromide

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCN=C(N)N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC(=O)O)C(=O)O

DOS

IR

Vibrations