Geometry & MOs

Info

ID:

335167

PubChem CID:

127254028

Reduced:

NO7H21C24 (1)

Stoich.:

AB7C21D24 (1)

Weight, g/mol:

654.341735

ΔHf, kcal/mol:

-232.31

Dipole, Da:

9.02

IP(EA), eV:

 -9.21(-0.76)

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]-3-methyl-N-[2-(1-methylindol-3-yl)ethyl]pentanamide

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)/C(=C(/C)\NC4=CC=C(C=C4)O)/C3=O)O2)C)C(=O)C)O

DOS

IR

Vibrations