Geometry & MOs

Info

ID:

410103

PubChem CID:

135082892

Reduced:

O17C37H48 (1)

Stoich.:

A17B37C48 (1)

Weight, g/mol:

2679.482949

ΔHf, kcal/mol:

-697.5

Dipole, Da:

2.35

IP(EA), eV:

 -9.67(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(Z)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CC[C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)C3=C(C=C4C(=O)C5C(C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O)O)C(=O)C4=C3O)O)C)O)O[C@H]7[C@@H](C[C@@H]([C@H](O7)C)O)O

DOS

IR

Vibrations