Geometry & MOs

Info

ID:

47537

PubChem CID:

10533973

Reduced:

PSN7O9H44C53 (1)

Stoich.:

ABC7D9E44F53 (1)

Weight, g/mol:

991.18123

ΔHf, kcal/mol:

-179.08

Dipole, Da:

7.44

IP(EA), eV:

 -9.17(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(2S,3R)-2,3-dibromo-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3OC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)COC7(C8=CC=CC=C8OC9=CC=CC=C97)C1=CC=CC=C1)OP(=O)(O)SCCC#N

DOS

IR

Vibrations