Geometry & MOs

Info

ID:

47657

PubChem CID:

10534589

Reduced:

O18N21C88H147 (1)

Stoich.:

A18B21C88D147 (1)

Weight, g/mol:

1794.416738

ΔHf, kcal/mol:

-693.83

Dipole, Da:

9.42

IP(EA), eV:

 -8.11(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-butanoyloxytetradecanoyl]amino]-3-hydroxy-6-phenylmethoxy-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-2-yl]methoxy]-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-propanoyloxytetradecanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4

DOS

IR

Vibrations