Geometry & MOs

Info

ID:	547
PubChem CID:	2974
Reduced:	O5C24H33 (1)
Stoich.:	A5B24C33 (1)
Weight, g/mol:	401.232799
ΔH_f, kcal/mol:	-230.89
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754433
Charge, e:	-1

Chem-info

IUPAC name:

4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

Drug info:

PubChemData

Smile

CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C

DOS

IR

Vibrations