Geometry & MOs

Info

ID:

308247

PubChem CID:

125324500

Reduced:

O12C27H38 (1)

Stoich.:

A12B27C38 (1)

Weight, g/mol:

554.236327

ΔHf, kcal/mol:

-478.59

Dipole, Da:

5.05

IP(EA), eV:

 -9.35(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8R,9R,10R,11R,13R,14R,17S)-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1[C@H](C[C@H]3[C@H]2[C@@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)CO[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)O)O)C)O)O

DOS

IR

Vibrations