Geometry & MOs

Info

ID:

51839

PubChem CID:

12014592

Reduced:

SO11C58H78 (1)

Stoich.:

AB11C58D78 (1)

Weight, g/mol:

982.526485

ΔHf, kcal/mol:

-454.13

Dipole, Da:

7.24

IP(EA), eV:

 -8.11(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,8R,14R,20R)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

Drug info:

PubChemData

Smile

CC(C)C[C@H]1C2=CC(=C(C=C2O)OC)[C@H](C3=CC(=C(C=C3O)OC)[C@H](C4=CC(=C(C=C4O)OC)[C@H](C5=C(C=C(C1=C5)OC)OS(=O)(=O)C[C@@]67CC[C@H](C6(C)C)CC7=O)CC(C)C)CC(C)C)CC(C)C

DOS

IR

Vibrations