Geometry & MOs

Info

ID:

7648

PubChem CID:

73622

Reduced:

ClN2O11C35H37 (1)

Stoich.:

AB2C11D35E37 (1)

Weight, g/mol:

696.208588

ΔHf, kcal/mol:

-405.66

Dipole, Da:

4.14

IP(EA), eV:

 -8.84(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,4S,5R,6S)-6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)Cl)O

DOS

IR

Vibrations