Geometry & MOs

Info

ID:

7285

PubChem CID:

71930

Reduced:

O5C41H56 (1)

Stoich.:

A5B41C56 (1)

Weight, g/mol:

628.412775

ΔHf, kcal/mol:

-222.45

Dipole, Da:

5.45

IP(EA), eV:

 -9.07(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-phenylethenyl (2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6a,6b,9,9,12a-octamethyl-13-oxo-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@]2(C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC=CC6=CC=CC=C6)C)C)C)C)C

DOS

IR

Vibrations