Geometry & MOs

Info

ID:

439424

PubChem CID:

135229198

Reduced:

F3N9O14C49H64 (1)

Stoich.:

A3B9C14D49E64 (1)

Weight, g/mol:

826.45168

ΔHf, kcal/mol:

-501.94

Dipole, Da:

3.13

IP(EA), eV:

 -9.75(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(2S,6S)-6,8-diethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(COCC#C)(COCC#C)COCC#C)NC(=O)C1=CC=C(C=C1)N(CC2=CN=C3C(=N2)C(=O)N=C(N3)N)C(=O)C(F)(F)F

DOS

IR

Vibrations