Geometry & MOs

Info

ID:

336633

PubChem CID:

127255640

Reduced:

N6O10C49H78 (1)

Stoich.:

A6B10C49D78 (1)

Weight, g/mol:

621.281693

ΔHf, kcal/mol:

-463.87

Dipole, Da:

3.78

IP(EA), eV:

 -8.55(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4E,6E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;hydrochloride

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)[C@@H](C(C)C)C(=O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O

DOS

IR

Vibrations