Geometry & MOs

Info

ID:

160956

PubChem CID:

57390358

Reduced:

N3O10C44H50 (1)

Stoich.:

A3B10C44D50 (1)

Weight, g/mol:

644.403667

ΔHf, kcal/mol:

-270.38

Dipole, Da:

3.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.188693

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3S,6Z,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-5-[(methoxyamino)methyl]-6-methyl-4-oxoheptan-2-yl]-6-methoxyimino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

Drug info:

PubChemData

Smile

CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4[C@@H]3OC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)OC8CC(N(C(C8)(C)C)[O])(C)C)OC)OC

DOS

IR

Vibrations