Geometry & MOs

Info

ID:

307054

PubChem CID:

125264807

Reduced:

ON4C16H26 (1)

Stoich.:

AB4C16D26 (1)

Weight, g/mol:

594.304012

ΔHf, kcal/mol:

0.69

Dipole, Da:

4.31

IP(EA), eV:

 -8.46(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(3R,5R,8S,9R,10R,13S,14S,17S)-17-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CN1[C@H]2CCN(C[C@@H]2C[C@H]1CN(C)C)C(=O)C3=NC=CC3

DOS

IR

Vibrations