Geometry & MOs

Info

ID:

215428

PubChem CID:

85084719

Reduced:

SN5O16C41H53 (1)

Stoich.:

AB5C16D41E53 (1)

Weight, g/mol:

902.354161

ΔHf, kcal/mol:

-678.07

Dipole, Da:

8.56

IP(EA), eV:

 -8.62(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 10-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroacetyl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations