Geometry & MOs

Info

ID:

308130

PubChem CID:

125317084

Reduced:

NO4C20H25 (1)

Stoich.:

AB4C20D25 (1)

Weight, g/mol:

445.239913

ΔHf, kcal/mol:

-179.59

Dipole, Da:

4.8

IP(EA), eV:

 -9.47(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(Z)-[(5R,8S,9R,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]thiourea

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@H]([C@@H]1C(=O)C2=CC=CC=C2NC1=O)C3CCCCC3

DOS

IR

Vibrations