Geometry & MOs

Info

ID:	127914
PubChem CID:	51022832
Reduced:	O9C34H36 (1)
Stoich.:	A9B34C36 (1)
Weight, g/mol:	1282.469812
ΔH_f, kcal/mol:	-272.43
Dipole, Da:	3.49
IP(EA), eV:	-9.42(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47R,48S,49S)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[2-[(2-hydroxyphenyl)methylamino]ethylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(O[C@@H]2[C@@H](O[C@H]([C@H]([C@@H]2O1)O)O[C@H]3[C@@H]4CO[C@@H](O4)[C@H]5[C@@H]3O5)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(O[C@@H]2[C@@H](O[C@H]([C@H]([C@@H]2O1)O)O[C@H]3[C@@H]4CO[C@@H](O4)[C@H]5[C@@H]3O5)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):