Geometry & MOs

Info

ID:

191294

PubChem CID:

78126214

Reduced:

MnSO2N3C13H13 (1)

Stoich.:

ABC2D3E13F13 (1)

Weight, g/mol:

705.47571

ΔHf, kcal/mol:

83.59

Dipole, Da:

1.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.205263

Charge, e:

 0

Chem-info

IUPAC name:

4-[3a-[[2-(4-methoxycarbonylphenyl)ethylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1CCC3=C2N=C(S3)N=CNO.[Mn+2]

DOS

IR

Vibrations