Geometry & MOs

Info

ID:

336895

PubChem CID:

127255902

Reduced:

O3C37H54 (1)

Stoich.:

A3B37C54 (1)

Weight, g/mol:

544.391646

ΔHf, kcal/mol:

-180.34

Dipole, Da:

1.98

IP(EA), eV:

 -9.51(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

CC(=C)C1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OCC6=CC=CC=C6

DOS

IR

Vibrations