Geometry & MOs

Info

ID:

48761

PubChem CID:

11528304

Reduced:

NO36C70H113 (1)

Stoich.:

AB36C70D113 (1)

Weight, g/mol:

1556.93707

ΔHf, kcal/mol:

-1675.81

Dipole, Da:

9.65

IP(EA), eV:

 -9.37(0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6R)-4-(2,2-dimethylpropanoyloxy)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)C)C)C)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

DOS

IR

Vibrations