Geometry & MOs

Info

ID:

229250

PubChem CID:

87567268

Reduced:

N11O16C66H118 (1)

Stoich.:

A11B16C66D118 (1)

Weight, g/mol:

1164.809734

ΔHf, kcal/mol:

-851.3

Dipole, Da:

2.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767060

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CCC(C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H]([C@H](C)C/C=C/C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)[O-])NC(=O)OC(C)(C)C

DOS

IR

Vibrations