Geometry & MOs

Info

ID:

308591

PubChem CID:

126497103

Reduced:

NOH10C15 (2)

Stoich.:

ABC10D15 (2)

Weight, g/mol:

684.460119

ΔHf, kcal/mol:

58.98

Dipole, Da:

1.9

IP(EA), eV:

 -8.5(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-6b-ethyl-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-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=NC=C(N2)C3C4=C(C=CC5=C4C=CC(=C5)O)OC6=C3C7=CC=CC=C7C=C6

DOS

IR

Vibrations