Geometry & MOs

Info

ID:

6428

PubChem CID:

68596

Reduced:

O17C47H80 (1)

Stoich.:

A17B47C80 (1)

Weight, g/mol:

916.539551

ΔHf, kcal/mol:

-870.75

Dipole, Da:

6.1

IP(EA), eV:

 -9.25(0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2R,3R,4R,5R,6S)-6-[(1R)-1-[(2R,5R,7R,8R,9R)-2-[(2R,5R)-5-[(2R,3R,5R)-3-[(2R,4R,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(3R,6R)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC([C@](OC1[C@H]2C[C@H]([C@@H](O2)[C@]3(CC[C@@H](O3)[C@]4(CC[C@@]5(O4)C[C@H]([C@H]([C@@H](O5)[C@@H](C)[C@H]6[C@@H]([C@@H]([C@H]([C@](O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)OC)OC)(C)O)C

DOS

IR

Vibrations