Geometry & MOs

Info

ID:

310157

PubChem CID:

126575847

Reduced:

N12O14C69H124 (1)

Stoich.:

A12B14C69D124 (1)

Weight, g/mol:

1363.930577

ΔHf, kcal/mol:

-511.8

Dipole, Da:

15.72

IP(EA), eV:

 -6.14(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-4-methoxy-3-methyl-2-[methyl-[(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CCC(C)C)C)C(C)C)[C@H](C)COCCN2CC(C2)OC)C)C)C

DOS

IR

Vibrations