Geometry & MOs

Info

ID:

138563

PubChem CID:

52385309

Reduced:

O4C24H39 (1)

Stoich.:

A4B24C39 (1)

Weight, g/mol:

392.29266

ΔHf, kcal/mol:

-219.81

Dipole, Da:

4.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754460

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(3R,5S,6S,8R,9R,10R,13S,14R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C

DOS

IR

Vibrations