Geometry & MOs

Info

ID:

325594

PubChem CID:

126684113

Reduced:

N5O13C44H73 (1)

Stoich.:

A5B13C44D73 (1)

Weight, g/mol:

717.365902

ΔHf, kcal/mol:

-487.32

Dipole, Da:

2.6

IP(EA), eV:

 -8.88(0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5R,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-7-[2-(4-thiophen-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

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]([C@@H](CC(=O)O1)O)C)O[C@H]2C(C([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C=C(N=N3)CNC)C)\C)CO[C@H]4C(CC(=C(C(O4)C)O)OC)OC

DOS

IR

Vibrations