Geometry & MOs

Info

ID:

180590

PubChem CID:

76658665

Reduced:

NO13C46H61 (1)

Stoich.:

AB13C46D61 (1)

Weight, g/mol:

1104.427414

ΔHf, kcal/mol:

-519.64

Dipole, Da:

4.81

IP(EA), eV:

 -8.99(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[19-[4-[(2-chlorophenyl)methoxy]-3-methyl-4-oxobut-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-12-yl] 2-methyl-4-oxo-4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butanoate

Drug info:

PubChemData

Smile

CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)C(=O)C5CC6(CC7C5(O3)C(C6=O)(OC7(C)C)CC=C(C)C(=O)OC)NC)CC=C(C)C)C)C

DOS

IR

Vibrations