Geometry & MOs

Info

ID:

337535

PubChem CID:

127258158

Reduced:

SN7O8C24H36 (2)

Stoich.:

AB7C8D24E36 (2)

Weight, g/mol:

1110.437521

ΔHf, kcal/mol:

-642.43

Dipole, Da:

10.3

IP(EA), eV:

 -7.71(-2.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] acetate

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N2)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4.O.O.O

DOS

IR

Vibrations