Geometry & MOs

Info

ID:

218902

PubChem CID:

85090137

Reduced:

O2N4C33H40 (1)

Stoich.:

A2B4C33D40 (1)

Weight, g/mol:

524.371304

ΔHf, kcal/mol:

2.35

Dipole, Da:

3.06

IP(EA), eV:

 -7.41(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2,2-dimethyl-6-(5-methylhexyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3-hydroxy-3-[1-methyl-4-(oxan-2-yloxy)cyclohexyl]propanoic acid

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(C5)O)CCCO)C)C)CC)C

DOS

IR

Vibrations