Geometry & MOs

Info

ID:

11935

PubChem CID:

124038

Reduced:

O24C57H98 (1)

Stoich.:

A24B57C98 (1)

Weight, g/mol:

1166.644804

ΔHf, kcal/mol:

-1200.72

Dipole, Da:

5.82

IP(EA), eV:

 -10.18(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1R,30R,31R,32S)-14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CCCCC(=O)OC1CC(OC(C1O)C)OC(C)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(C[C@@H]4C[C@@H]([C@H]([C@](O4)(CC(C(CCC(CC(CC(CC=CC(=O)O2)O)O)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)O

DOS

IR

Vibrations