Geometry & MOs

Info

ID:

82913

PubChem CID:

49856786

Reduced:

O2N4C21H21 (2)

Stoich.:

A2B4C21D21 (2)

Weight, g/mol:

837.339412

ΔHf, kcal/mol:

-0.16

Dipole, Da:

4.48

IP(EA), eV:

 -8.54(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(pentylsulfanylcarbonylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

COC(=O)NN(C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)CC9CC9

DOS

IR

Vibrations