Geometry & MOs

Info

ID:

376249

PubChem CID:

134222259

Reduced:

O41C141H198 (1)

Stoich.:

A41B141C198 (1)

Weight, g/mol:

1619.143512

ΔHf, kcal/mol:

-1993.41

Dipole, Da:

15.36

IP(EA), eV:

 -9.12(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4R)-2,5-dihydroxy-6-[[(4R)-6-(hydroxymethyl)-3-[[(3S)-4-methyl-3-(2-methyltridecanoyloxy)tridecanoyl]amino]-4-[(3S)-4-methyl-3-(2-methyltridecanoyloxy)tridecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxypentanoyl]amino]oxan-4-yl] (3S)-3-hydroxy-4-methyltridecanoate

Drug info:

PubChemData

Smile

CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C3)(C2)O)C(=O)OCC(=O)OC4C5CC6CC(C5)C(=O)OC4C6)C(=O)OCC(=O)OC7C8CC9CC(C8)C(=O)OC7C9)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(CCCC1)C(C)C)C(=O)OC12CC3CC(C1)CC(C3)C2C(C)C

DOS

IR

Vibrations