Geometry & MOs

Info

ID:

44818

PubChem CID:

10506040

Reduced:

O2C17H22 (2)

Stoich.:

A2B17C22 (2)

Weight, g/mol:

516.381475

ΔHf, kcal/mol:

-182.74

Dipole, Da:

2.55

IP(EA), eV:

 -9.35(0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@@H]3[C@H]1[C@H]4C[C@@H]3[C@H]5[C@@H]4[C@H]6[C@@H]5[C@H]7C[C@@H]6[C@@H]8[C@H]7[C@@H](CC8)OC(=O)CC91CC3CC(C9)CC(C3)(C1)CC(=O)O2

DOS

IR

Vibrations