Geometry & MOs

Info

ID:

378152

PubChem CID:

134224226

Reduced:

O11C21H28 (2)

Stoich.:

A11B21C28 (2)

Weight, g/mol:

418.147512

ΔHf, kcal/mol:

-941.13

Dipole, Da:

3.48

IP(EA), eV:

 -9.28(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Drug info:

PubChemData

Smile

C/C=C/1\[C@@H](OCC(C1CC(=O)OC2=CC=C(C=C2)CCOC(=O)CC\3C(=CO[C@H](/C3=C\C)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O

DOS

IR

Vibrations