Geometry & MOs

Info

ID:

8956

PubChem CID:

84021

Reduced:

NO15C53H99 (1)

Stoich.:

AB15C53D99 (1)

Weight, g/mol:

989.701471

ΔHf, kcal/mol:

-827.95

Dipole, Da:

5.89

IP(EA), eV:

 -9.07(0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;hexadecanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

DOS

IR

Vibrations