Geometry & MOs

Info

ID:

192865

PubChem CID:

78321828

Reduced:

N2P2O25C100H188 (1)

Stoich.:

A2B2C25D100E188 (1)

Weight, g/mol:

1308.892717

ΔHf, kcal/mol:

-1610.51

Dipole, Da:

7.52

IP(EA), eV:

 -9.61(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,4R,5S)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O

DOS

IR

Vibrations