Geometry & MOs

Info

ID:

379405

PubChem CID:

134419348

Reduced:

N2F3O10C39H45 (1)

Stoich.:

A2B3C10D39E45 (1)

Weight, g/mol:

1256.462669

ΔHf, kcal/mol:

-514.18

Dipole, Da:

5.93

IP(EA), eV:

 -9.36(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1/C=C(/[C@]23[C@@H](CC(C(=O)O[C@@H]1[C@@H](C)OC(=O)C(=O)NCC4=CC=CC=C4C(F)(F)F)OC)C=CC5(C2[C@@H]([C@H]([C@H](C5)OC(=O)C6=CC=CN6)C)O)CO3)\C

DOS

IR

Vibrations