Geometry & MOs

Info

ID:

17183

PubChem CID:

487164

Reduced:

ClN15O20C58H96 (1)

Stoich.:

AB15C20D58E96 (1)

Weight, g/mol:

1357.664458

ΔHf, kcal/mol:

-934.9

Dipole, Da:

11.96

IP(EA), eV:

 -9.01(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,6S,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-21-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)N[C@@H](CC2=CN=CN2)C(=O)OC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

DOS

IR

Vibrations