Geometry & MOs

Info

ID:

83124

PubChem CID:

49857177

Reduced:

NSO13C43H53 (1)

Stoich.:

ABC13D43E53 (1)

Weight, g/mol:

837.339412

ΔHf, kcal/mol:

-488.02

Dipole, Da:

5.21

IP(EA), eV:

 -9.3(-1.09)

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-(3-methylbutan-2-ylsulfanylcarbonylamino)-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

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)SCC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

DOS

IR

Vibrations