Geometry & MOs

Info

ID:

296767

PubChem CID:

117591886

Reduced:

N2S2O9H42C44 (1)

Stoich.:

A2B2C9D42E44 (1)

Weight, g/mol:

635.30693

ΔHf, kcal/mol:

-208.77

Dipole, Da:

6.47

IP(EA), eV:

 -8.61(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

Drug info:

PubChemData

Smile

CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

DOS

IR

Vibrations