Geometry & MOs

Info

ID:

3961

PubChem CID:

10501

Reduced:

O11C29H42 (1)

Stoich.:

A11B29C42 (1)

Weight, g/mol:

566.272712

ΔHf, kcal/mol:

-507.25

Dipole, Da:

8.09

IP(EA), eV:

 -9.83(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Drug info:

PubChemData

Smile

CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O

DOS

IR

Vibrations