Geometry & MOs

Info

ID:

48774

PubChem CID:

11528317

Reduced:

BN4P5C18O25H26 (1)

Stoich.:

AB4C5D18E25F26 (1)

Weight, g/mol:

1795.834539

ΔHf, kcal/mol:

-1280.07

Dipole, Da:

9.62

IP(EA), eV:

 -7.63(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[2-[4-[3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-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]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propylamino]butyl]hydrazinyl]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

[B-]P(=O)(OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O

DOS

IR

Vibrations