Geometry & MOs

Info

ID:

164111

PubChem CID:

74382029

Reduced:

N2O8C51H76 (1)

Stoich.:

A2B8C51D76 (1)

Weight, g/mol:

802.513217

ΔHf, kcal/mol:

-438.21

Dipole, Da:

4.19

IP(EA), eV:

 -9.58(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3a-[2-[2-(2-carboxyethylcarbamoyl)phenyl]ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCC6=CC(=CC=C6)C(=O)NCCCCCCC(=O)O

DOS

IR

Vibrations