Geometry & MOs

Info

ID:

47623

PubChem CID:

10534539

Reduced:

S2N16O19C63H94 (1)

Stoich.:

A2B16C19D63E94 (1)

Weight, g/mol:

1443.075038

ΔHf, kcal/mol:

-845.11

Dipole, Da:

6.88

IP(EA), eV:

 -8.59(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-4-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCCCCCC(=O)OC2=CC=C(C=C2)C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5)CO)O)O

DOS

IR

Vibrations