Geometry & MOs

Info

ID:

325593

PubChem CID:

126684112

Reduced:

N4O13C46H76 (1)

Stoich.:

A4B13C46D76 (1)

Weight, g/mol:

879.520487

ΔHf, kcal/mol:

-465.21

Dipole, Da:

1.58

IP(EA), eV:

 -8.18(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-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-7-[2-[4-(methylaminomethyl)triazol-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)CC(C)C)C)\C)CO[C@H]4C(CC(=C(C(O4)C)O)OC)OC

DOS

IR

Vibrations