Geometry & MOs

Info

ID:

325601

PubChem CID:

126684137

Reduced:

N4O8C37H60 (1)

Stoich.:

A4B8C37D60 (1)

Weight, g/mol:

968.572189

ΔHf, kcal/mol:

-320.27

Dipole, Da:

6.01

IP(EA), eV:

 -9.17(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[4-(4-tert-butylphenyl)triazol-1-yl]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R)-6-hydroxy-3,5-dimethoxy-7-methyl-2,3,4,7-tetrahydrooxepin-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

Drug info:

PubChemData

Smile

CCCCC1=CN(N=N1)C[C@H]2/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](CCC(=O)O[C@@H]2CC)C)O[C@H]3C(C(C([C@H](O3)C)O)N(C)C)O)CC=O)C)\C

DOS

IR

Vibrations