Geometry & MOs

Info

ID:

215406

PubChem CID:

85084688

Reduced:

SN2O7H52C55 (1)

Stoich.:

AB2C7D52E55 (1)

Weight, g/mol:

884.513336

ΔHf, kcal/mol:

-70.92

Dipole, Da:

7.11

IP(EA), eV:

 -9.16(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[17-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC(C(C(C(C2=NC=CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OS(=O)(=O)CC8=CC=CC=C8

DOS

IR

Vibrations