ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)

C40H69N2O18WY2-7 — CID 58852960

IUPACethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
SMILESC=[C-]N[CH2-].C=[C-]N[CH2-].[CH2-]C.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[W].[Y].[Y]
InChIInChI=1S/2C16H27O9.2C3H5N.C2H5.W.2Y/c2*1-7-8-4-2-3-5-22-15-13(21)11(19)14(9(6-17)24-15)25-16(23-7)12(20)10(8)18;2*1-3-4-2;1-2;;;/h2*7-21H,1-6H2;2*4H,1-2H2;1H2,2H3;;;/q2*-1;2*-2;-1;;;/t2*7?,8?,9?,10?,11?,12?,13?,14?,15-,16+;;;;;;/m11....../s1
InChIKeyDOGIHRIJAAIXJU-NVYDLSEOSA-N
MW1227.64 g/mol
LogP-2.72
Rot. Bonds4

About ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)

ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) (PubChem CID 58852960) has the molecular formula C40H69N2O18WY2-7 and a molecular weight of 1227.64 g/mol. Its IUPAC name is ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium).

Molecular Properties

Compound Nameethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
PubChem CID58852960
Molecular FormulaC40H69N2O18WY2-7
Molecular Weight1227.64 g/mol
Exact Mass1227.22
IUPAC Nameethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
SMILESC=[C-]N[CH2-].C=[C-]N[CH2-].[CH2-]C.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[W].[Y].[Y]
InChIInChI=1S/2C16H27O9.2C3H5N.C2H5.W.2Y/c2*1-7-8-4-2-3-5-22-15-13(21)11(19)14(9(6-17)24-15)25-16(23-7)12(20)10(8)18;2*1-3-4-2;1-2;;;/h2*7-21H,1-6H2;2*4H,1-2H2;1H2,2H3;;;/q2*-1;2*-2;-1;;;/t2*7?,8?,9?,10?,11?,12?,13?,14?,15-,16+;;;;;;/m11....../s1
InChIKeyDOGIHRIJAAIXJU-NVYDLSEOSA-N
XLogP-2.72
TPSA300.20 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.64
LogP ≤ 5-2.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)?
The IUPAC name of ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) (CID 58852960) is ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium).
What is the SMILES notation for ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)?
The canonical SMILES for ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) is C=[C-]N[CH2-].C=[C-]N[CH2-].[CH2-]C.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[CH2-]C1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.[W].[Y].[Y].
What is the InChIKey of ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)?
The InChIKey is DOGIHRIJAAIXJU-NVYDLSEOSA-N. The full InChI is InChI=1S/2C16H27O9.2C3H5N.C2H5.W.2Y/c2*1-7-8-4-2-3-5-22-15-13(21)11(19)14(9(6-17)24-15)25-16(23-7)12(20)10(8)18;2*1-3-4-2;1-2;;;/h2*7-21H,1-6H2;2*4H,1-2H2;1H2,2H3;;;/q2*-1;2*-2;-1;;;/t2*7?,8?,9?,10?,11?,12?,13?,14?,15-,16+;;;;;;/m11....../s1.
What are the key properties of ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)?
ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) has a molecular weight of 1227.64 g/mol, XLogP of -2.72, 4 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium) is sourced from PubChem (CID 58852960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).