Geometry & MOs

Info

ID:

439515

PubChem CID:

135229290

Reduced:

N4O10C123H238 (1)

Stoich.:

A4B10C123D238 (1)

Weight, g/mol:

903.570792

ΔHf, kcal/mol:

-945.07

Dipole, Da:

10.21

IP(EA), eV:

 -8.77(0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E,2R,3S,6R,9R,10R,12R)-9-hydroxy-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-hydroxy-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCC(CC)CC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)C(=O)N(CCCCCCCC)CCCN1CCCC1)N(CCCN(C)C)C(=O)CCCCCCC

DOS

IR

Vibrations