Geometry & MOs

Info

ID:

45290

PubChem CID:

10510731

Reduced:

SN19O21C69H117 (1)

Stoich.:

AB19C21D69E117 (1)

Weight, g/mol:

1580.3295

ΔHf, kcal/mol:

-981.65

Dipole, Da:

17.27

IP(EA), eV:

 -8.26(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-sulfanyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methylsulfanyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyloxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)N

DOS

IR

Vibrations