Geometry & MOs

Info

ID:

150005

PubChem CID:

53789689

Reduced:

O3C45H80 (1)

Stoich.:

A3B45C80 (1)

Weight, g/mol:

668.610746

ΔHf, kcal/mol:

-284.58

Dipole, Da:

2.96

IP(EA), eV:

 -9.24(0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-hydroxyoctadecanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCC(C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O

DOS

IR

Vibrations