Geometry & MOs

Info

ID:

83012

PubChem CID:

49856999

Reduced:

O16C33H40 (1)

Stoich.:

A16B33C40 (1)

Weight, g/mol:

424.136947

ΔHf, kcal/mol:

-600.19

Dipole, Da:

3.64

IP(EA), eV:

 -8.8(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4S,9R,11R,14R,15R,17R,18R)-4,14,15,17,18-pentahydroxy-3,8-dimethyl-16-methylidene-7,12,19-trioxahexacyclo[9.9.0.01,15.02,18.03,9.06,8]icosane-5,13-dione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC)O[C@H]3O[C@@H]([C@H]([C@@H]([C@@H]3O)O)O)CO)O[C@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)O)O)CO

DOS

IR

Vibrations