Geometry & MOs

Info

ID:

160615

PubChem CID:

57389220

Reduced:

ClON3C19H24 (1)

Stoich.:

ABC3D19E24 (1)

Weight, g/mol:

1272.613898

ΔHf, kcal/mol:

-24.16

Dipole, Da:

3.5

IP(EA), eV:

 -9.08(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (1S,3R,5R,6S,7S,8R,10S,13R,15R,24R,25S,28R,29S,32S,37S,41R,42S)-6,7,13,19-tetrahydroxy-5-(hydroxymethyl)-19,28,29,35,35,42-hexamethyl-17,21-dioxo-2,4,9,11,16,22-hexaoxaoctacyclo[22.20.0.03,8.010,15.025,42.028,41.029,38.032,37]tetratetracont-38-ene-32-carboxylate

Drug info:

PubChemData

Smile

CCCCCC(=O)N1CCN(CC1)C2=C3C=CC(=CC3=NC=C2)Cl

DOS

IR

Vibrations