Geometry & MOs

Info

ID:

307374

PubChem CID:

125299717

Reduced:

SN2O6C30H30 (1)

Stoich.:

AB2C6D30E30 (1)

Weight, g/mol:

363.234434

ΔHf, kcal/mol:

-148.42

Dipole, Da:

6.03

IP(EA), eV:

 -8.87(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E)-[(5S,8S,9R,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]thiourea

Drug info:

PubChemData

Smile

CC[C@H]1CC(=O)OC2=C1C=CC(=C2C)OC(=O)[C@H](CC3=C4C=CC=CC4=NC3)NS(=O)(=O)C5=CC=C(C=C5)C

DOS

IR

Vibrations