Geometry & MOs

Info

ID:

84029

PubChem CID:

49863438

Reduced:

NO7C33H53 (1)

Stoich.:

AB7C33D53 (1)

Weight, g/mol:

1694.457143

ΔHf, kcal/mol:

-263.41

Dipole, Da:

4.12

IP(EA), eV:

 -10.04(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

CC1CCC2(CC1)OOC3(CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5[C@@H](C[C@@H]4C3)OC(=O)C)CC[C@@H]6[C@H](C)CCC(=O)N)C)C)OO2

DOS

IR

Vibrations