Geometry & MOs

Info

ID:

297902

PubChem CID:

117636437

Reduced:

SN8O14C29H50 (1)

Stoich.:

AB8C14D29E50 (1)

Weight, g/mol:

971.433523

ΔHf, kcal/mol:

-629.6

Dipole, Da:

11.66

IP(EA), eV:

 -9.29(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[11-[[(1S)-1-carboxy-4-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H](CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCCCC[C@@H](C(=O)C)NS)C(=O)O

DOS

IR

Vibrations