Geometry & MOs

Info

ID:	127799
PubChem CID:	51016225
Reduced:	SO13C34H58 (1)
Stoich.:	AB13C34D58 (1)
Weight, g/mol:	1408.31884
ΔH_f, kcal/mol:	-632.77
Dipole, Da:	8.11
IP(EA), eV:	-9.84(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-iodo-5-[[(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,40R,41R,42S,43S,44S,45S,46S,47S,48S,49S)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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]nonatetracontan-41-yl]oxymethyl]benzoate

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

CC(CCC(=C)C(C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)OS(=O)(=O)O)OC)O)[C@H]2CC(C3[C@@]2(CCC4[C@]3(CC(C5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)C)O

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

CC(CCC(=C)C(C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)OS(=O)(=O)O)OC)O)[C@H]2CC(C3[C@@]2(CCC4[C@]3(CC(C5[C@@]4(CC[C@@H]([C@@H]5O)O)C)O)O)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):