Geometry & MOs

Info

ID:

180906

PubChem CID:

76702658

Reduced:

NO6C43H61 (1)

Stoich.:

AB6C43D61 (1)

Weight, g/mol:

606.46481

ΔHf, kcal/mol:

-305.99

Dipole, Da:

7.25

IP(EA), eV:

 -9.58(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3a-(3-cyclohexylpropanoyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

Drug info:

PubChemData

Smile

CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)C(=O)CCC6=CN=CC=C6)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C

DOS

IR

Vibrations