Geometry & MOs

Info

ID:

215133

PubChem CID:

85084205

Reduced:

NO6C45H59 (1)

Stoich.:

AB6C45D59 (1)

Weight, g/mol:

710.387742

ΔHf, kcal/mol:

-183.7

Dipole, Da:

4.98

IP(EA), eV:

 -8.42(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[8a-(acetyloxymethyl)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)N3CCOCC3)C)C)C

DOS

IR

Vibrations