Geometry & MOs

Info

ID:

14092

PubChem CID:

403965

Reduced:

BrN3O7C32H38 (1)

Stoich.:

AB3C7D32E38 (1)

Weight, g/mol:

655.18931

ΔHf, kcal/mol:

-242.22

Dipole, Da:

5.92

IP(EA), eV:

 -8.28(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-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-(4-hydroxyphenyl)propanoate

Drug info:

PubChemData

Smile

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C([C@@H]2O)(C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)OC)O)N(C6=CC(=C(C=C46)Br)OC)C

DOS

IR

Vibrations