Geometry & MOs

Info

ID:

325569

PubChem CID:

126684007

Reduced:

N4O13C53H76 (1)

Stoich.:

A4B13C53D76 (1)

Weight, g/mol:

738.420379

ΔHf, kcal/mol:

-464.9

Dipole, Da:

8.28

IP(EA), eV:

 -8.81(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-15-[(4-phenyltriazol-1-yl)methyl]-16-propyl-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](CCC(=O)O1)C)O[C@H]2C(C(C([C@H](O2)C)O)N(C)C)O)CCN3C=C(N=N3)C4=CC=C(C=C4)OC5=CC=CC=C5)C)\C)COC6C(C(C(C(O6)C)O)OC)OC

DOS

IR

Vibrations