Geometry & MOs

Info

ID:

13970

PubChem CID:

401204

Reduced:

BrN4O6C34H39 (1)

Stoich.:

AB4C6D34E39 (1)

Weight, g/mol:

678.2053

ΔHf, kcal/mol:

-182.05

Dipole, Da:

5.73

IP(EA), eV:

 -8.22(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(1R,9R,11R,12R,19R)-4-bromo-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C([C@@H]2O)(C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)OC)O)N(C7=CC(=C(C=C47)Br)OC)C

DOS

IR

Vibrations