Geometry & MOs

Info

ID:

214715

PubChem CID:

85083460

Reduced:

SN4O4C27H34 (1)

Stoich.:

AB4C4D27E34 (1)

Weight, g/mol:

583.350903

ΔHf, kcal/mol:

-78.03

Dipole, Da:

5.57

IP(EA), eV:

 -8.02(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[12-hydroxy-10,13-dimethyl-3-[3-(4-nitrophenyl)propanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC3CCN4C(S3)NC5=CC=CC=C54

DOS

IR

Vibrations