Geometry & MOs

Info

ID:

191051

PubChem CID:

78099724

Reduced:

O3C32H48 (1)

Stoich.:

A3B32C48 (1)

Weight, g/mol:

494.375995

ΔHf, kcal/mol:

-128.15

Dipole, Da:

5.32

IP(EA), eV:

 -8.83(0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 9-ethynyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)(C#C)O)C)C(=O)O

DOS

IR

Vibrations