Geometry & MOs

Info

ID:

215733

PubChem CID:

85085164

Reduced:

NO13C81H101 (1)

Stoich.:

AB13C81D101 (1)

Weight, g/mol:

1296.598642

ΔHf, kcal/mol:

-438.02

Dipole, Da:

8.6

IP(EA), eV:

 -8.65(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8a-O-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)CC2C(OC(C(C2O)OCC3=CC=CC=C3)COCC4=CC=CC=C4)CC5COC(C(C5OCC6=CC=CC=C6)NC(=O)C)CCCCCCCCCCOCC7=CC=C(C=C7)OC)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1

DOS

IR

Vibrations