Geometry & MOs

Info

ID:

219993

PubChem CID:

85165122

Reduced:

NO4C18H21 (2)

Stoich.:

AB4C18D21 (2)

Weight, g/mol:

628.408752

ΔHf, kcal/mol:

-286.22

Dipole, Da:

9.54

IP(EA), eV:

 -8.76(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3a-(1-carboxyethylcarbamoyl)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)(C(=O)C(C)(C)C)O

DOS

IR

Vibrations