Geometry & MOs

Info

ID:

296749

PubChem CID:

117591361

Reduced:

ClN3O27C68H112 (1)

Stoich.:

AB3C27D68E112 (1)

Weight, g/mol:

730.444469

ΔHf, kcal/mol:

-1205.91

Dipole, Da:

3.78

IP(EA), eV:

 -8.09(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one

Drug info:

PubChemData

Smile

CC1CCC(CC1)NC(=O)N(CCCl)N=O.CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)O)O)O

DOS

IR

Vibrations