Geometry & MOs

Info

ID:

231095

PubChem CID:

87572627

Reduced:

N4O6C34H47 (2)

Stoich.:

A4B6C34D47 (2)

Weight, g/mol:

574.213815

ΔHf, kcal/mol:

-486.24

Dipole, Da:

9.76

IP(EA), eV:

 -8.85(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4S,5R,6R)-6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5,6-tetrahydroxyoxan-2-yl]methyl ethyl carbonate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OCC#CC#CCO[C@@H]5CC6=CC=CC=C6[C@H]5NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations