Geometry & MOs

Info

ID:

215767

PubChem CID:

85085223

Reduced:

InS3N14O23C54H76 (1)

Stoich.:

AB3C14D23E54F76 (1)

Weight, g/mol:

1580.75833

ΔHf, kcal/mol:

-713.63

Dipole, Da:

15.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.765735

Charge, e:

 0

Chem-info

IUPAC name:

azanium;5-acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]-2-(octadecanoylamino)pent-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)CNC4=NC=CN4)C)C(=O)O)C)OCCCC(=O)NCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O.[In]

DOS

IR

Vibrations