Geometry & MOs

Info

ID:

160247

PubChem CID:

57309593

Reduced:

ON6C30H34 (1)

Stoich.:

AB6C30D34 (1)

Weight, g/mol:

460.318875

ΔHf, kcal/mol:

59.15

Dipole, Da:

4.28

IP(EA), eV:

 -8.56(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,6R)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate

Drug info:

PubChemData

Smile

C1CC(CCC1CNC(=NCC2=CC=CC=C2)NCC3=CC=CC=C3)C(=O)NC4=C5C=CNC5=NC=C4

DOS

IR

Vibrations