Geometry & MOs

Info

ID:

334596

PubChem CID:

127253271

Reduced:

ClN2O5C22H27 (1)

Stoich.:

AB2C5D22E27 (1)

Weight, g/mol:

746.244407

ΔHf, kcal/mol:

-170.28

Dipole, Da:

4.32

IP(EA), eV:

 -8.66(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanylbutanoyl]amino]-5-benzyl-1,3-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCN4CCCC4

DOS

IR

Vibrations