Geometry & MOs

Info

ID:

48729

PubChem CID:

11528272

Reduced:

N12O13C66H120 (1)

Stoich.:

A12B13C66D120 (1)

Weight, g/mol:

1299.847755

ΔHf, kcal/mol:

-681.03

Dipole, Da:

13.39

IP(EA), eV:

 -9.27(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-decoxy-3-hydroxy-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-5-hydroxy-2-(methoxymethyl)-4-[(Z)-octadec-11-enoxy]oxan-3-yl] 3-methoxydecyl hydrogen phosphate

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)OCCN(C)C)C

DOS

IR

Vibrations