Geometry & MOs

Info

ID:

81773

PubChem CID:

49855129

Reduced:

NO8C27H33 (1)

Stoich.:

AB8C27D33 (1)

Weight, g/mol:

457.210052

ΔHf, kcal/mol:

-333.44

Dipole, Da:

5.66

IP(EA), eV:

 -9.78(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S,6R,9S,10S,18R)-5,9,18-trihydroxy-6-(hydroxymethyl)-2,6,10-trimethyl-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC2[C@](CC[C@@H]([C@@]2(C)CO)O)(C3[C@@]1(OC4=C([C@@H]3O)C(=O)OC(=C4)C5=CN=CC=C5)C)C

DOS

IR

Vibrations