Geometry & MOs

Info

ID:

308649

PubChem CID:

126497254

Reduced:

N9H71C111 (1)

Stoich.:

A9B71C111 (1)

Weight, g/mol:

682.444469

ΔHf, kcal/mol:

588.64

Dipole, Da:

4.81

IP(EA), eV:

 -8.26(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,9,10-tetrahydroxy-4,6a,6b,11,11-pentamethyl-8a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C=C2)N4C5=C(C=C(C=C5)C6=CC=CC=C6)N(C4=N3)C7=CC(=CC(=C7)C8=CC=CC(=C8)C9=CC1=C(C=C9)N=C2N1C1=CC=CC=C1N2C1=CC=CC(=C1)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=C2C(=CC=C1)N=C1N2C2=CC=CC=C2N1C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations