Geometry & MOs

Info

ID:

7646

PubChem CID:

73602

Reduced:

NO8C28H37 (1)

Stoich.:

AB8C28D37 (1)

Weight, g/mol:

515.251917

ΔHf, kcal/mol:

-313.05

Dipole, Da:

6.01

IP(EA), eV:

 -9.41(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,3R,4R,5R,6R,7S,8R,11S,13R,16R,17R)-6-hydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1C=C([C@]23[C@@H](C[C@H](C(=O)O[C@H]1C(C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)C5=CC=CN5)C)O)C

DOS

IR

Vibrations