Geometry & MOs

Info

ID:

15442

PubChem CID:

442082

Reduced:

O9C37H40 (1)

Stoich.:

A9B37C40 (1)

Weight, g/mol:

628.267233

ΔHf, kcal/mol:

-309.54

Dipole, Da:

9.17

IP(EA), eV:

 -9.07(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-2-methoxyphenyl)acetate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=C(C=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C

DOS

IR

Vibrations