Geometry & MOs

Info

ID:

84362

PubChem CID:

49866014

Reduced:

NO3C38H59 (1)

Stoich.:

AB3C38D59 (1)

Weight, g/mol:

872.455821

ΔHf, kcal/mol:

-164.21

Dipole, Da:

4.83

IP(EA), eV:

 -8.81(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

Drug info:

PubChemData

Smile

C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)NCCC6=CC=C(C=C6)O)C)C)C(=C)CO)CO

DOS

IR

Vibrations