Geometry & MOs

Info

ID:	127739
PubChem CID:	51013234
Reduced:	NO12C38H67 (1)
Stoich.:	AB12C38D67 (1)
Weight, g/mol:	1316.409915
ΔH_f, kcal/mol:	-620.34
Dipole, Da:	7.48
IP(EA), eV:	-9.57(0.42)
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,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] 2,4,6-trimethylbenzenesulfonate

Drug info:

PubChemData

Smile

CC[C@@H]([C@]1([C@@H]2[C@@H]([C@@]3(O1)[C@H](C[C@](O3)([C@H]([C@@H]([C@H]([C@@H](C(=O)O2)C)O[C@@H]4C[C@@]([C@@H]([C@H](O4)C)O)(C)OC)C)O[C@@H]5[C@H]([C@@H](C[C@@H](O5)C)NC(C)C)O)C)C)C)C)O

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[C@@H]([C@]1([C@@H]2[C@@H]([C@@]3(O1)[C@H](C[C@](O3)([C@H]([C@@H]([C@H]([C@@H](C(=O)O2)C)O[C@@H]4C[C@@]([C@@H]([C@H](O4)C)O)(C)OC)C)O[C@@H]5[C@H]([C@@H](C[C@@H](O5)C)NC(C)C)O)C)C)C)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[C@@H]([C@]1([C@@H]2[C@@H]([C@@]3(O1)[C@H](C[C@](O3)([C@H]([C@@H]([C@H]([C@@H](C(=O)O2)C)O[C@@H]4C[C@@]([C@@H]([C@H](O4)C)O)(C)OC)C)O[C@@H]5[C@H]([C@@H](C[C@@H](O5)C)NC(C)C)O)C)C)C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):