Geometry & MOs

Info

ID:

309786

PubChem CID:

126558804

Reduced:

SF2O2N4C28H30 (1)

Stoich.:

AB2C2D4E28F30 (1)

Weight, g/mol:

637.460728

ΔHf, kcal/mol:

-43.59

Dipole, Da:

2.2

IP(EA), eV:

 -9.15(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-[1-(5-phenyl-1H-imidazol-2-yl)cyclopropyl]-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-3a-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1[C@@](N=C(S[C@]1(C)C(=O)NC)N)(C)C2=C(C=CC(=C2)/C=C(/C3=NC=C(C=C3)C#CC4(COC4)C)\F)F

DOS

IR

Vibrations