Geometry & MOs

Info

ID:

15688

PubChem CID:

447375

Reduced:

S3N17O20C53H80 (1)

Stoich.:

A3B17C20D53E80 (1)

Weight, g/mol:

1370.492767

ΔHf, kcal/mol:

-783.71

Dipole, Da:

9.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754162

Charge, e:

 1

Chem-info

IUPAC name:

3-[[2-[2-[2-[[2-[[(2S,3S,4S)-4-[[(2S,3S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@H]([C@H](C)C(=O)NCC(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O

DOS

IR

Vibrations