Geometry & MOs

Info

ID:

439511

PubChem CID:

135229285

Reduced:

O3N4C53H62 (1)

Stoich.:

A3B4C53D62 (1)

Weight, g/mol:

901.591527

ΔHf, kcal/mol:

-48.17

Dipole, Da:

3.48

IP(EA), eV:

 -7.8(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E,2R,3S,6R,10R,12R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] 1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=O)N(C(=O)C(=C\2/C(=C/C=C\3/N(C4=CC=CC5=C4C3=CC=C5)C(CCC)C)/CCC/C2=C\C=C/6\N(C7=CC=CC8=C7C6=CC=C8)C(CCC)C)C1O)C(C)C

DOS

IR

Vibrations