Geometry & MOs

Info

ID:

305265

PubChem CID:

124767839

Reduced:

O17C31H38 (1)

Stoich.:

A17B31C38 (1)

Weight, g/mol:

346.214409

ΔHf, kcal/mol:

-707.1

Dipole, Da:

9.19

IP(EA), eV:

 -9.72(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R,8S,9R,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@H](CCO2)[C@@H]([C@@H](OCC3=O)O)OC(=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations