Geometry & MOs

Info

ID:

47518

PubChem CID:

10533752

Reduced:

O11C21H23 (2)

Stoich.:

A11B21C23 (2)

Weight, g/mol:

905.497067

ΔHf, kcal/mol:

-855.52

Dipole, Da:

7.4

IP(EA), eV:

 -9.34(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C7=CC=C(C=C7)O)CO)O)O)O)O)O

DOS

IR

Vibrations