Geometry & MOs

Info

ID:

15831

PubChem CID:

453211

Reduced:

N4O9C46H56 (1)

Stoich.:

A4B9C46D56 (1)

Weight, g/mol:

808.404729

ΔHf, kcal/mol:

-236.73

Dipole, Da:

3.3

IP(EA), eV:

 -8.29(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (13S,15R,18R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate

Drug info:

PubChemData

Smile

CC[C@@]12CN3CCC4=C([C@](C[C@H](C3)C1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41

DOS

IR

Vibrations