Geometry & MOs

Info

ID:

47597

PubChem CID:

10534512

Reduced:

S2N11O13C71H97 (1)

Stoich.:

A2B11C13D71E97 (1)

Weight, g/mol:

1380.650786

ΔHf, kcal/mol:

-565.88

Dipole, Da:

12.38

IP(EA), eV:

 -9.07(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CC3=CN(C4=CC=CC=C43)S(=O)(=O)C5=C(C=C(C=C5C)C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OC6C7CC8CC(C7)CC6C8)N)N)C

DOS

IR

Vibrations