Geometry & MOs

Info

ID:

47379

PubChem CID:

10532080

Reduced:

NO4C42H49 (1)

Stoich.:

AB4C42D49 (1)

Weight, g/mol:

632.283277

ΔHf, kcal/mol:

-166.99

Dipole, Da:

2.11

IP(EA), eV:

 -9.12(-2.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCC(CCCCCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C(C6=CC=C5)C(=O)O)C1=O

DOS

IR

Vibrations