Geometry & MOs

Info

ID:

336894

PubChem CID:

127255901

Reduced:

FN4O6H31C33 (1)

Stoich.:

AB4C6D31E33 (1)

Weight, g/mol:

546.407296

ΔHf, kcal/mol:

-218.62

Dipole, Da:

7.93

IP(EA), eV:

 -9.37(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2)F)C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations