Geometry & MOs

Info

ID:

146324

PubChem CID:

53670723

Reduced:

O2C49H74 (1)

Stoich.:

A2B49C74 (1)

Weight, g/mol:

694.568882

ΔHf, kcal/mol:

-29.05

Dipole, Da:

6.23

IP(EA), eV:

 -6.9(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

Drug info:

PubChemData

Smile

CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C)C)C)C(C)C

DOS

IR

Vibrations