Geometry & MOs

Info

ID:

424241

PubChem CID:

135121875

Reduced:

N20O23C91H138 (1)

Stoich.:

A20B23C91D138 (1)

Weight, g/mol:

1877.556582

ΔHf, kcal/mol:

-853.41

Dipole, Da:

29.06

IP(EA), eV:

 -9.06(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,19R,22R,34S,37R,40R,52R)-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxydecylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-hydroxyethylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxy-21,26,31,35,38,44,49,54,56,59-decahydroxy-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)[C@@H](C(=N[C@@H]([C@@H](C)O)C(=NC(C)(C)C(=N[C@@H](CC(C)C)C(=NC(C)(C)C(=O)N1CCC[C@H]1C(=N[C@@H](CCC(=N)O)C(=NC(C)(C)C(=O)N2CC(C[C@H]2C(=NC(C)(CC)C(=O)C3CC[C@H](N3)C(=N[C@@H](CC4=CC=CC=C4)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C)(C)N=C([C@H](CCC(=N)O)N=C(C(C)(CC)N=C([C@H](CC5=CNC6=CC=CC=C65)N=C(C)O)O)O)O)O

DOS

IR

Vibrations