Geometry & MOs

Info

ID:

128131

PubChem CID:

51032265

Reduced:

NO11C39H67 (1)

Stoich.:

AB11C39D67 (1)

Weight, g/mol:

1657.783531

ΔHf, kcal/mol:

-524.01

Dipole, Da:

7.34

IP(EA), eV:

 -8.52(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-5-[[(2S)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-6-(2-carboxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)C)CCCC#C)C)O)C)C

DOS

IR

Vibrations