Geometry & MOs

Info

ID:

447081

PubChem CID:

135280109

Reduced:

ON2H38C55 (1)

Stoich.:

AB2C38D55 (1)

Weight, g/mol:

854.430666

ΔHf, kcal/mol:

186.54

Dipole, Da:

2.38

IP(EA), eV:

 -7.5(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)C7=CC8=C9C1=C(C=CC=C71)C1=CC=CC=C1N9C1=CC=CC=C1O8)C

DOS

IR

Vibrations