Geometry & MOs

Info

ID:

488

PubChem CID:

2835

Reduced:

S5N16O28C57H103 (1)

Stoich.:

A5B16C28D57E103 (1)

Weight, g/mol:

1619.573128

ΔHf, kcal/mol:

-1026.54

Dipole, Da:

20.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.857565

Charge, e:

 -5

Chem-info

IUPAC name:

[2-[5,8-di(butan-2-yl)-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC

DOS

IR

Vibrations