Geometry & MOs

Info

ID:

59090

PubChem CID:

24770857

Reduced:

O10C35H38 (1)

Stoich.:

A10B35C38 (1)

Weight, g/mol:

612.293448

ΔHf, kcal/mol:

-305.84

Dipole, Da:

7.13

IP(EA), eV:

 -9.44(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylbutanoate

Drug info:

PubChemData

Smile

C[C@@]1(C=CC(=O)OC([C@@H]1CC(=O)OC)(C)C)[C@H]2[C@H]([C@@H]([C@]3([C@@H](C[C@@H]4[C@@]3(C2=C)O4)C5=COC=C5)C)OC(=O)C6=CC=CC=C6)OC=O

DOS

IR

Vibrations