Geometry & MOs

Info

ID:

223079

PubChem CID:

85334486

Reduced:

N7O20C55H73 (1)

Stoich.:

A7B20C55D73 (1)

Weight, g/mol:

1151.546508

ΔHf, kcal/mol:

-886.51

Dipole, Da:

11.21

IP(EA), eV:

 -8.75(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)CNC(=O)C)O

DOS

IR

Vibrations