Geometry & MOs

Info

ID:

313579

PubChem CID:

126615975

Reduced:

N6O12C47H60 (1)

Stoich.:

A6B12C47D60 (1)

Weight, g/mol:

901.353422

ΔHf, kcal/mol:

-459.48

Dipole, Da:

6.17

IP(EA), eV:

 -8.99(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[5-[(3E)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]indol-1-yl]ethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](C=C/C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC(=O)NC3=CC=CC4=C3CN(C4=O)C5CCC(=O)NC5=O)/C)OC)NC(=O)O)\C)C)O)OC

DOS

IR

Vibrations