Geometry & MOs

Info

ID:

324395

PubChem CID:

126677571

Reduced:

N20O23C107H158 (1)

Stoich.:

A20B23C107D158 (1)

Weight, g/mol:

2084.215526

ΔHf, kcal/mol:

-886.06

Dipole, Da:

14.33

IP(EA), eV:

 -8.54(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,6S,10E,18R,21S,24S,27S,31S,35S)-18-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-6-[2-[[(2S)-5-[[(2S)-5-[[(2S)-4-[[4-[[(2S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-oxobutan-2-yl]amino]-2-methyl-3-oxobutan-2-yl]amino]-3-oxobutan-2-yl]amino]-3-oxopentan-2-yl]amino]-3-oxopentan-2-yl]amino]acetyl]-35-(3-amino-3-oxopropyl)-24-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-6,18,31-trimethyl-3-(2-methylpropyl)-4,19,22,25,28,32,34-heptaoxo-1,2,5,20,23,26,30-heptazacyclopentatriacont-10-en-21-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)CC(=O)[C@@H](NN[C@H](C(=O)N[C@](CCCC#CC#CCCCC[C@@](C(=O)C(=O)[C@@H](NN[C@H](C(=O)N[C@H](C(=O)CN1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCC(=O)O)(C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)CN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CCN[C@@H](C)C(=O)CN[C@H](C)C(=O)N)CC(C)C)CCC(=O)N

DOS

IR

Vibrations