Geometry & MOs

Info

ID:

13604

PubChem CID:

395874

Reduced:

SN2O12H46C48 (1)

Stoich.:

AB2C12D46E48 (1)

Weight, g/mol:

874.277146

ΔHf, kcal/mol:

-320.78

Dipole, Da:

7.49

IP(EA), eV:

 -8.31(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)C(=O)N[C@H]7CCC8=CC(=C(C(=C8C9=CC=C(C(=O)C=C79)SC)OC)OC)OC

DOS

IR

Vibrations