Geometry & MOs

Info

ID:

80056

PubChem CID:

49832521

Reduced:

F3O3N4C23H25 (1)

Stoich.:

A3B3C4D23E25 (1)

Weight, g/mol:

719.406704

ΔHf, kcal/mol:

-234.79

Dipole, Da:

5.59

IP(EA), eV:

 -9.35(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]sulfanylethylamino]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

Drug info:

PubChemData

Smile

CNC(=O)C1=NC=C(C=C1)C2=CC3=C(C=C2)OCCN(C3)C(=O)N4CCC(CC4)C(F)(F)F

DOS

IR

Vibrations