Geometry & MOs

Info

ID:

178365

PubChem CID:

76315823

Reduced:

N4O9C32H42 (1)

Stoich.:

A4B9C32D42 (1)

Weight, g/mol:

598.403353

ΔHf, kcal/mol:

-380.75

Dipole, Da:

5.31

IP(EA), eV:

 -8.71(0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] 2-fluorobenzoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)N(CCC2=CC=CC=C2)[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)[C@H]3[C@H]([C@H]4[C@@H](O3)OC(O4)(C)C)OC

DOS

IR

Vibrations