CID 158822850

C131H192BBr2F3I2N8NaO46PSU — CID 158822850

IUPAC—
SMILESC1CCOC1.CC(=O)OC(C)(C)C(=O)Br.COC(=O)CP(=O)(OC)OC.[2H][B].[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(COS(=O)(=O)C(F)(F)F)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C=C[C@H]3OC(C)=O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(CO[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H](Br)[C@H]3OC(C)=O)O1.[I-].[Na+].[U]
InChIInChI=1S/C16H22F3NO7S.C15H20BrNO4.C15H22INO4.C15H23NO5.C15H21NO5.C15H19NO4.C13H19NO4.C12H17NO4.C6H9BrO3.C5H11O5P.C4H8O.BH.HI.Na.U/c1-20-8-7-11-3-5-13-15(27-11,10-25-28(22,23)16(17,18)19)9-12(26-13)4-6-14(21)24-2;1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2;1-17-8-7-11-3-5-13-15(10-16,21-11)9-12(20-13)4-6-14(18)19-2;2*1-16-8-7-11-3-5-13-15(10-17,21-11)9-12(20-13)4-6-14(18)19-2;1-10(17)18-12-5-7-15-9-13(12)19-14(15)4-3-11(20-15)6-8-16-2;1-14-5-4-8-2-3-11-13(18-8)6-9(15)12(16)10(7-13)17-11;1-13-5-4-8-2-3-10-12(17-8)6-9(16-10)11(14)15-7-12;1-4(8)10-6(2,3)5(7)9;1-8-5(6)4-11(7,9-2)10-3;1-2-4-5-3-1;;;;/h11-13H,3-10H2,2H3;10-14H,3-8H2,1H3;11-13H,3-10H2,2H3;11-13,17H,3-10H2,2H3;4,6,11-13,17H,3,5,7-10H2,2H3;5,7,11-14H,3-4,6,8-9H2,1H3;8-12,15-16H,2-7H2;8-11,14H,2-7H2;1-3H3;4H2,1-3H3;1-4H2;2*1H;;/q;;;;;;;;;;;;;+1;/p-1/b;;;;6-4+;;;;;;;;;;/t11-,12+,13+,15-;10-,11+,12-,13+,14-,15+;3*11-,12+,13+,15-;11-,12-,13-,14+,15+;8-,9-,10-,11+,12-,13+;8-,9-,10+,11-,12-;;;;;;;/m11111111......./s1/i;;;;;;;;;;;1D;;;
InChIKeyXTJPOSPVELRLKB-JMOLRQHISA-M
MW3421.48 g/mol
LogP8.97
Rot. Bonds41

About CID 158822850

CID 158822850 (PubChem CID 158822850) has the molecular formula C131H192BBr2F3I2N8NaO46PSU and a molecular weight of 3421.48 g/mol.

Molecular Properties

Compound NameCID 158822850
PubChem CID158822850
Molecular FormulaC131H192BBr2F3I2N8NaO46PSU
Molecular Weight3421.48 g/mol
Exact Mass3417.94
IUPAC Name—
SMILESC1CCOC1.CC(=O)OC(C)(C)C(=O)Br.COC(=O)CP(=O)(OC)OC.[2H][B].[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(COS(=O)(=O)C(F)(F)F)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C=C[C@H]3OC(C)=O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(CO[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H](Br)[C@H]3OC(C)=O)O1.[I-].[Na+].[U]
InChIInChI=1S/C16H22F3NO7S.C15H20BrNO4.C15H22INO4.C15H23NO5.C15H21NO5.C15H19NO4.C13H19NO4.C12H17NO4.C6H9BrO3.C5H11O5P.C4H8O.BH.HI.Na.U/c1-20-8-7-11-3-5-13-15(27-11,10-25-28(22,23)16(17,18)19)9-12(26-13)4-6-14(21)24-2;1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2;1-17-8-7-11-3-5-13-15(10-16,21-11)9-12(20-13)4-6-14(18)19-2;2*1-16-8-7-11-3-5-13-15(10-17,21-11)9-12(20-13)4-6-14(18)19-2;1-10(17)18-12-5-7-15-9-13(12)19-14(15)4-3-11(20-15)6-8-16-2;1-14-5-4-8-2-3-11-13(18-8)6-9(15)12(16)10(7-13)17-11;1-13-5-4-8-2-3-10-12(17-8)6-9(16-10)11(14)15-7-12;1-4(8)10-6(2,3)5(7)9;1-8-5(6)4-11(7,9-2)10-3;1-2-4-5-3-1;;;;/h11-13H,3-10H2,2H3;10-14H,3-8H2,1H3;11-13H,3-10H2,2H3;11-13,17H,3-10H2,2H3;4,6,11-13,17H,3,5,7-10H2,2H3;5,7,11-14H,3-4,6,8-9H2,1H3;8-12,15-16H,2-7H2;8-11,14H,2-7H2;1-3H3;4H2,1-3H3;1-4H2;2*1H;;/q;;;;;;;;;;;;;+1;/p-1/b;;;;6-4+;;;;;;;;;;/t11-,12+,13+,15-;10-,11+,12-,13+,14-,15+;3*11-,12+,13+,15-;11-,12-,13-,14+,15+;8-,9-,10-,11+,12-,13+;8-,9-,10+,11-,12-;;;;;;;/m11111111......./s1/i;;;;;;;;;;;1D;;;
InChIKeyXTJPOSPVELRLKB-JMOLRQHISA-M
XLogP8.97
TPSA608.54 Ų
H-Bond Donors5
H-Bond Acceptors46
Rotatable Bonds41
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003421.48
LogP ≤ 58.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1046

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Frequently Asked Questions

What is the IUPAC name of CID 158822850?
The IUPAC name of CID 158822850 (CID 158822850) is not available.
What is the SMILES notation for CID 158822850?
The canonical SMILES for CID 158822850 is C1CCOC1.CC(=O)OC(C)(C)C(=O)Br.COC(=O)CP(=O)(OC)OC.[2H][B].[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](/C=C/C(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CI)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(CO)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCC(=O)OC)C[C@]2(COS(=O)(=O)C(F)(F)F)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C=C[C@H]3OC(C)=O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(CO[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1.[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H](Br)[C@H]3OC(C)=O)O1.[I-].[Na+].[U].
What is the InChIKey of CID 158822850?
The InChIKey is XTJPOSPVELRLKB-JMOLRQHISA-M. The full InChI is InChI=1S/C16H22F3NO7S.C15H20BrNO4.C15H22INO4.C15H23NO5.C15H21NO5.C15H19NO4.C13H19NO4.C12H17NO4.C6H9BrO3.C5H11O5P.C4H8O.BH.HI.Na.U/c1-20-8-7-11-3-5-13-15(27-11,10-25-28(22,23)16(17,18)19)9-12(26-13)4-6-14(21)24-2;1-9(18)19-14-11(16)7-15-8-12(14)20-13(15)4-3-10(21-15)5-6-17-2;1-17-8-7-11-3-5-13-15(10-16,21-11)9-12(20-13)4-6-14(18)19-2;2*1-16-8-7-11-3-5-13-15(10-17,21-11)9-12(20-13)4-6-14(18)19-2;1-10(17)18-12-5-7-15-9-13(12)19-14(15)4-3-11(20-15)6-8-16-2;1-14-5-4-8-2-3-11-13(18-8)6-9(15)12(16)10(7-13)17-11;1-13-5-4-8-2-3-10-12(17-8)6-9(16-10)11(14)15-7-12;1-4(8)10-6(2,3)5(7)9;1-8-5(6)4-11(7,9-2)10-3;1-2-4-5-3-1;;;;/h11-13H,3-10H2,2H3;10-14H,3-8H2,1H3;11-13H,3-10H2,2H3;11-13,17H,3-10H2,2H3;4,6,11-13,17H,3,5,7-10H2,2H3;5,7,11-14H,3-4,6,8-9H2,1H3;8-12,15-16H,2-7H2;8-11,14H,2-7H2;1-3H3;4H2,1-3H3;1-4H2;2*1H;;/q;;;;;;;;;;;;;+1;/p-1/b;;;;6-4+;;;;;;;;;;/t11-,12+,13+,15-;10-,11+,12-,13+,14-,15+;3*11-,12+,13+,15-;11-,12-,13-,14+,15+;8-,9-,10-,11+,12-,13+;8-,9-,10+,11-,12-;;;;;;;/m11111111......./s1/i;;;;;;;;;;;1D;;;.
What are the key properties of CID 158822850?
CID 158822850 has a molecular weight of 3421.48 g/mol, XLogP of 8.97, 41 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158822850 is sourced from PubChem (CID 158822850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).