Geometry & MOs

Info

ID:

298594

PubChem CID:

117651610

Reduced:

O2N3C34H51 (1)

Stoich.:

A2B3C34D51 (1)

Weight, g/mol:

763.504798

ΔHf, kcal/mol:

-110.04

Dipole, Da:

7.5

IP(EA), eV:

 -8.45(0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-20-[5-(3-fluoropyridin-4-yl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-en-6-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

C/C=C/C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C6=C(CC5(C4C1)C)C(=NN6)N)(C)C)C)C)C(=O)O)(C)C

DOS

IR

Vibrations