Geometry & MOs

Info

ID:

432714

PubChem CID:

135172851

Reduced:

ClSN7O11C52H82 (1)

Stoich.:

ABC7D11E52F82 (1)

Weight, g/mol:

690.413169

ΔHf, kcal/mol:

-533.41

Dipole, Da:

8.72

IP(EA), eV:

 -8.82(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 3-hydroxy-2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3Cl)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN4C(=O)CC(C4=O)SCN

DOS

IR

Vibrations