Geometry & MOs

Info

ID:

424247

PubChem CID:

135121883

Reduced:

O23C42H47 (1)

Stoich.:

A23B42C47 (1)

Weight, g/mol:

830.372486

ΔHf, kcal/mol:

-860.01

Dipole, Da:

5.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.714144

Charge, e:

 0

Chem-info

IUPAC name:

[(3Z,6S,7R,9R,10S,15R,16S,19S,20S)-18-acetyloxy-6-(furan-3-yl)-9,19,20-trimethoxy-3-(1-methoxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/C(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=O)C=C(C5=C4)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations