Geometry & MOs

Info

ID:

84405

PubChem CID:

49866295

Reduced:

SN6O6C43H70 (1)

Stoich.:

AB6C6D43E70 (1)

Weight, g/mol:

560.129669

ΔHf, kcal/mol:

-273.22

Dipole, Da:

4.11

IP(EA), eV:

 -8.74(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,4aR,5S,6R,7S,7aS)-6-chloro-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C

DOS

IR

Vibrations