Geometry & MOs

Info

ID:

441010

PubChem CID:

135232686

Reduced:

N5O30C46H77 (1)

Stoich.:

A5B30C46D77 (1)

Weight, g/mol:

1104.488321

ΔHf, kcal/mol:

-1382.74

Dipole, Da:

22.65

IP(EA), eV:

 -9.56(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4R)-5-acetamido-3-[(4R)-3-acetamido-5-[(4R)-3-acetamido-5-[(4R)-3-[[(Z)-hexadec-9-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)NC(=O)C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)O)O

DOS

IR

Vibrations