Geometry & MOs

Info

ID:

3963

PubChem CID:

10503

Reduced:

O9C29H42 (1)

Stoich.:

A9B29C42 (1)

Weight, g/mol:

534.282883

ΔHf, kcal/mol:

-419.93

Dipole, Da:

6.19

IP(EA), eV:

 -9.79(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S,10S,13R,14S,17R)-3-[(2R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O

DOS

IR

Vibrations