Geometry & MOs

Info

ID:

325600

PubChem CID:

126684133

Reduced:

N4O13C42H70 (1)

Stoich.:

A4B13C42D70 (1)

Weight, g/mol:

688.441115

ΔHf, kcal/mol:

-509.45

Dipole, Da:

7.19

IP(EA), eV:

 -8.82(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,6R,7R,9R,11E,13E,15R,16R)-15-[(4-butyltriazol-1-yl)methyl]-6-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-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)CO)C)\C)COC4C(C(C(C(O4)C)O)OC)OC

DOS

IR

Vibrations