Geometry & MOs

Info

ID:

3962

PubChem CID:

10502

Reduced:

O10C29H42 (1)

Stoich.:

A10B29C42 (1)

Weight, g/mol:

550.277798

ΔHf, kcal/mol:

-451.26

Dipole, Da:

11.58

IP(EA), eV:

 -9.67(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,8R,9S,10S,13R,14S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(3R,4R,5R,6S)-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

C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O

DOS

IR

Vibrations