Geometry & MOs

Info

ID:

437173

PubChem CID:

135215476

Reduced:

ON12C39H50 (1)

Stoich.:

AB12C39D50 (1)

Weight, g/mol:

780.544123

ΔHf, kcal/mol:

143.14

Dipole, Da:

6.54

IP(EA), eV:

 -8.38(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[cyclobutylmethyl-(2-pyrrolidin-1-ylacetyl)amino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC3=C(C=C2)C(=O)/C(=N\NC4=CC=C(C=C4)N=NC5=CC=CC=C5)/C=C3)NCCCN(CC)CC

DOS

IR

Vibrations