Geometry & MOs

Info

ID:

328404

PubChem CID:

126706010

Reduced:

N3S3O9C35H51 (1)

Stoich.:

A3B3C9D35E51 (1)

Weight, g/mol:

993.458967

ΔHf, kcal/mol:

-343.66

Dipole, Da:

4.97

IP(EA), eV:

 -9.39(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-1,1,6,9,12,15,18-heptaoxo-1lambda6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Drug info:

PubChemData

Smile

CCN[C@@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)NC(=O)CCC/C=C\C[C@H]3[C@H](C[C@H]([C@@H]3/C=C/[C@H](CCC4=CC=CC=C4)O)O)O)CCCOC

DOS

IR

Vibrations