Geometry & MOs

Info

ID:

82819

PubChem CID:

49856605

Reduced:

NSO13C42H51 (1)

Stoich.:

ABC13D42E51 (1)

Weight, g/mol:

823.323762

ΔHf, kcal/mol:

-488.13

Dipole, Da:

6.68

IP(EA), eV:

 -9.56(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butylsulfanylcarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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

CCCSC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O

DOS

IR

Vibrations