Geometry & MOs

Info

ID:

54178

PubChem CID:

14743457

Reduced:

NO9C27H29 (1)

Stoich.:

AB9C27D29 (1)

Weight, g/mol:

740.719903

ΔHf, kcal/mol:

-267.6

Dipole, Da:

1.43

IP(EA), eV:

 -8.74(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)OC)OCCNC[C@@H]2[C@H](OC3=CC=CC=C3O2)C4=CC=CC=C4.C(=O)(C(=O)O)O

DOS

IR

Vibrations