Geometry & MOs

Info

ID:

47538

PubChem CID:

10533984

Reduced:

NBr2O14C45H53 (1)

Stoich.:

AB2C14D45E53 (1)

Weight, g/mol:

1002.374611

ΔHf, kcal/mol:

-534.43

Dipole, Da:

8.29

IP(EA), eV:

 -9.84(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2S,3R)-3-[[(4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

Drug info:

PubChemData

Smile

CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)[C@@](C)([C@@H](C)Br)Br)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations