Geometry & MOs

Info

ID:	739
PubChem CID:	3288
Reduced:	O2C21H28 (1)
Stoich.:	A2B21C28 (1)
Weight, g/mol:	312.20893
ΔH_f, kcal/mol:	-62.18
Dipole, Da:	4.69
IP(EA), eV:	-9.81(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C

DOS

IR

Vibrations