Geometry & MOs

Info

ID:

51534

PubChem CID:

12014217

Reduced:

O5C49H68 (1)

Stoich.:

A5B49C68 (1)

Weight, g/mol:

1136.598678

ΔHf, kcal/mol:

-219.58

Dipole, Da:

5.91

IP(EA), eV:

 -9.38(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4R,38S,39R,40R,43S,44S,47R,48S)-1,39-dimethyl-40-[(2R)-5-trityloxypentan-2-yl]-5,9,33,37-tetraoxa-11,17,25,31,51,53-hexazaoctacyclo[36.9.2.14,47.112,16.119,23.126,30.039,43.044,48]tripentaconta-12,14,16(53),19(52),20,22,26(51),27,29-nonaene-10,18,24,32-tetrone

Drug info:

PubChemData

Smile

C[C@H](CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@@H]5CC[C@H]7[C@@]6(CC[C@H](C7)OCCCO)C)OCCCO)C

DOS

IR

Vibrations