Geometry & MOs

Info

ID:

15438

PubChem CID:

441836

Reduced:

O7C27H44 (1)

Stoich.:

A7B27C44 (1)

Weight, g/mol:

480.308704

ΔHf, kcal/mol:

-282.81

Dipole, Da:

3.47

IP(EA), eV:

 -8.93(0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Drug info:

PubChemData

Smile

CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)O

DOS

IR

Vibrations