Geometry & MOs

Info

ID:

313804

PubChem CID:

126617867

Reduced:

SO28N36C96H158 (1)

Stoich.:

AB28C36D96E158 (1)

Weight, g/mol:

2296.180055

ΔHf, kcal/mol:

-1034.73

Dipole, Da:

12.24

IP(EA), eV:

 -9.06(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[[(6S,9S,12S,15S,18S,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-9-(4-aminobutyl)-12-(2-amino-2-oxoethyl)-21-(3-carbamimidamidopropyl)-18-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]-18,21-bis(3-carbamimidamidopropyl)-12-(1-hydroxyethyl)-9-(hydroxymethyl)-15-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN2C=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CCCNC(=N)N)NC(=O)COCCOCCNC(=O)[C@@H]3CCCCN4C=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CC(=O)N)CC5=CC=C(C=C5)O)CO)CCCNC(=N)N)NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]6[C@H]7[C@@H](CS6)NC(=O)N7)N=N4)N=N2)C(=O)N)CO)C(C)O

DOS

IR

Vibrations