Geometry & MOs

Info

ID:

328368

PubChem CID:

126701203

Reduced:

S3N17O17C68H86 (1)

Stoich.:

A3B17C17D68E86 (1)

Weight, g/mol:

1655.493792

ΔHf, kcal/mol:

-508.68

Dipole, Da:

24.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.448925

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-(2-sulfoethylamino)butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)NCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C6=CC=C(C=C6)NCC7=CN=C8C(=N7)C(=O)N=C(N8)N)CC(=O)OC)C(=O)N[N+](C)(C)C)C)C

DOS

IR

Vibrations