Geometry & MOs

Info

ID:

4331

PubChem CID:

11217

Reduced:

NO12C39H61 (1)

Stoich.:

AB12C39D61 (1)

Weight, g/mol:

735.419376

ΔHf, kcal/mol:

-622.49

Dipole, Da:

1.94

IP(EA), eV:

 -8.96(0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(6S,9S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-hydroxy-2-methylbutanoate

Drug info:

PubChemData

Smile

CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H]([C@@H]([C@]5(C4[C@@H](C3)OC(=O)C)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C

DOS

IR

Vibrations