Geometry & MOs

Info

ID:

313583

PubChem CID:

126615981

Reduced:

N5O14C53H67 (1)

Stoich.:

A5B14C53D67 (1)

Weight, g/mol:

947.500421

ΔHf, kcal/mol:

-441.82

Dipole, Da:

9.95

IP(EA), eV:

 -8.5(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4Z,8S,9S,10E,12S,13S,14S,16R)-19-[2-[4-[(8-anilino-8-oxooctanoyl)amino]oxycarbonylpiperazin-1-yl]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1CC(C(C(/C=C(/C(C(/C=C/C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC(=O)NC3=C(C=CC(=C3)C4=C(ON=C4)C5=CC(=C(C(=C5)OC)OC)OC)OC)/C)OC)OC(=O)N)\C)C)O)OC

DOS

IR

Vibrations