Geometry & MOs

Info

ID:

176047

PubChem CID:

75988563

Reduced:

NO3C35H53 (1)

Stoich.:

AB3C35D53 (1)

Weight, g/mol:

546.418529

ΔHf, kcal/mol:

-167.8

Dipole, Da:

4.26

IP(EA), eV:

 -9.44(0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-(pyridin-4-ylmethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)NCC6=CC=CO6

DOS

IR

Vibrations