Geometry & MOs

Info

ID:

84030

PubChem CID:

49863461

Reduced:

Cl2N10O27H80C81 (1)

Stoich.:

A2B10C27D80E81 (1)

Weight, g/mol:

1320.330486

ΔHf, kcal/mol:

-804.37

Dipole, Da:

7.97

IP(EA), eV:

 -9.06(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2R,3S,4R,5R,6S)-3-[(2R,4R,5R,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]([C@](C[C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)N)CC(=O)N)O)C(=O)O)O)Cl)CO)O)O)(C)NCC1=CC(=CC=C1)NC(=O)C1=C(C(=C(C=C1)C)OCC1=CC=CC=C1)[N+](=O)[O-])O

DOS

IR

Vibrations