Geometry & MOs

Info

ID:

489

PubChem CID:

2836

Reduced:

S5N16O28C57H108 (1)

Stoich.:

A5B16C28D57E108 (1)

Weight, g/mol:

1624.612253

ΔHf, kcal/mol:

-1257.66

Dipole, Da:

8.56

IP(EA), eV:

 -7.6(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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