Geometry & MOs

Info

ID:

169079

PubChem CID:

75061293

Reduced:

O31C62H100 (1)

Stoich.:

A31B62C100 (1)

Weight, g/mol:

586.241412

ΔHf, kcal/mol:

-1436.75

Dipole, Da:

6.9

IP(EA), eV:

 -10.02(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[2-[4,5-diacetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(CC3(C4CC=C5C6CC(CCC6(CCC5(C4(CC(C3C2(C)CO)O)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)(C)C)C)O)O)O)O

DOS

IR

Vibrations