Geometry & MOs

Info

ID:

46917

PubChem CID:

10528368

Reduced:

O2C15H23 (2)

Stoich.:

A2B15C23 (2)

Weight, g/mol:

470.375995

ΔHf, kcal/mol:

-215.24

Dipole, Da:

6.15

IP(EA), eV:

 -9.41(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4S,5S,8S,10S,13R,14S,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-2,3,4,5,6,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CC(=CC(=O)/C=C(/C)\[C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3(CC(=O)[C@@H](C4(C)C)O)C)C)O)C)C

DOS

IR

Vibrations