Geometry & MOs

Info

ID:

191227

PubChem CID:

78120409

Reduced:

SP3N7O18C45H68 (1)

Stoich.:

AB3C7D18E45F68 (1)

Weight, g/mol:

2869.332471

ΔHf, kcal/mol:

-761.31

Dipole, Da:

6.14

IP(EA), eV:

 -9.35(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[[6-[5-acetamido-6-[2-[[4-[3-[3-acetamido-5-[6-[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[5-acetamido-6-[2-[2,3-dihexadecoxypropoxy(hydroxy)phosphoryl]oxyethylamino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O

DOS

IR

Vibrations