Geometry & MOs

Info

ID:

447067

PubChem CID:

135279998

Reduced:

BrNSH22C38 (1)

Stoich.:

ABCD22E38 (1)

Weight, g/mol:

760.466267

ΔHf, kcal/mol:

159.43

Dipole, Da:

4.63

IP(EA), eV:

 -7.66(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-(furan-3-carbonylamino)-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C4C(=C(C=C3)C5=CC6=C(C=C5)SC7=CC=CC=C76)C=CC=C4N2C8=CC=CC9=C8C(=CC=C9)Br

DOS

IR

Vibrations