Geometry & MOs

Info

ID:

215480

PubChem CID:

85084801

Reduced:

N6O14C49H50 (1)

Stoich.:

A6B14C49D50 (1)

Weight, g/mol:

946.477345

ΔHf, kcal/mol:

-458.93

Dipole, Da:

4.08

IP(EA), eV:

 -9.13(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NN(C(=O)C1C(O1)C(=O)N(CC2=CC3=CC=CC=C3C=C2)CC4=CC=CC5=CC=CC=C54)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCC6=CC=CC=C6

DOS

IR

Vibrations