Geometry & MOs

Info

ID:

335047

PubChem CID:

127253853

Reduced:

SN6O7C35H40 (1)

Stoich.:

AB6C7D35E40 (1)

Weight, g/mol:

706.303636

ΔHf, kcal/mol:

-39.3

Dipole, Da:

5.56

IP(EA), eV:

 -8.23(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylpentanamide

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=NNC(=N4)COC5=CC=CC=C5)OC)OC)OC

DOS

IR

Vibrations