Geometry & MOs

Info

ID:

47651

PubChem CID:

10534580

Reduced:

O20C38H53 (2)

Stoich.:

A20B38C53 (2)

Weight, g/mol:

1660.892354

ΔHf, kcal/mol:

-1694.99

Dipole, Da:

7.65

IP(EA), eV:

 -9.95(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C/C(=C\C(=O)OCCC1C(C(OC=C1C(=O)OCCC2C(C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)/CC/C=C(\C)/C(=O)OCCC5C(C(OC=C5C(=O)OCCC6C(C(OC=C6C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C=C

DOS

IR

Vibrations