Geometry & MOs

Info

ID:

257

PubChem CID:

2434

Reduced:

O7C25H36 (2)

Stoich.:

A7B25C36 (2)

Weight, g/mol:

896.492207

ΔHf, kcal/mol:

-610.55

Dipole, Da:

8.49

IP(EA), eV:

 -9.51(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one

Drug info:

PubChemData

Smile

CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC9C(O9)C1C(O8)CC2C(O1)CC1C(O2)(C(CC(O1)CC(=C)C)O)C)C)(OC6(CC5)C)C

DOS

IR

Vibrations