Geometry & MOs

Info

ID:

47465

PubChem CID:

10532962

Reduced:

SO11H28C41 (1)

Stoich.:

AB11C28D41 (1)

Weight, g/mol:

728.434692

ΔHf, kcal/mol:

-252.73

Dipole, Da:

3.76

IP(EA), eV:

 -9.65(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=CC(=C1)OC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)OC5=CC(=CC(=C5)OC6=CC=C(C=C6)C(=O)C7=CC=C(O2)C=C7)C(=O)OC

DOS

IR

Vibrations