Geometry & MOs

Info

ID:

1597

PubChem CID:

4749

Reduced:

O9C30H44 (1)

Stoich.:

A9B30C44 (1)

Weight, g/mol:

548.298533

ΔHf, kcal/mol:

-410.26

Dipole, Da:

8.3

IP(EA), eV:

 -9.76(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)OC)O

DOS

IR

Vibrations