Geometry & MOs

Info

ID:

17220

PubChem CID:

489094

Reduced:

N5O17C56H93 (1)

Stoich.:

A5B17C56D93 (1)

Weight, g/mol:

1107.656647

ΔHf, kcal/mol:

-499.01

Dipole, Da:

3.49

IP(EA), eV:

 -8.19(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4R,6S)-6-[[(3S,4S,5R,6R,9S,11R,12R,13R,14S)-10-(3-cyclohexylpropoxyimino)-6-[(2R,3R,4R,6S)-4-(dimethylamino)-6-methyl-3-[[(2-nitrophenyl)methylamino]carbamoyloxy]oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC[C@H]1[C@]([C@@H]([C@@H](C(=NOCCCC2CCCCC2)[C@H](CC([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)O[C@@H]4[C@@H]([C@@H](C[C@@H](O4)C)N(C)C)OC(=O)NNCC5=CC=CC=C5[N+](=O)[O-])(C)O)C)C)O)(C)O

DOS

IR

Vibrations