CID 161313824

C17H33B3O21P5S — CID 161313824

IUPAC—
SMILES[B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C17H33B3O21P5S/c1-2-9-3-10(21)13(35-9)6-32-43(25,26)39-12-5-17(20-19)37-15(12)7-33-44(27,28)38-11-4-16(18)36-14(11)8-34-46(31,47)41-45(29,30)40-42(22,23)24/h9-17,21H,2-8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,47)(H2,22,23,24)/t9-,10-,11-,12-,13+,14+,15+,16+,17+,46?/m0/s1
InChIKeyJXFUZPFEJIFDNZ-LPOAAMMWSA-N
MW792.80 g/mol
LogP-0.43
Rot. Bonds19

About CID 161313824

CID 161313824 (PubChem CID 161313824) has the molecular formula C17H33B3O21P5S and a molecular weight of 792.80 g/mol.

Molecular Properties

Compound NameCID 161313824
PubChem CID161313824
Molecular FormulaC17H33B3O21P5S
Molecular Weight792.80 g/mol
Exact Mass793.02
IUPAC Name—
SMILES[B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C17H33B3O21P5S/c1-2-9-3-10(21)13(35-9)6-32-43(25,26)39-12-5-17(20-19)37-15(12)7-33-44(27,28)38-11-4-16(18)36-14(11)8-34-46(31,47)41-45(29,30)40-42(22,23)24/h9-17,21H,2-8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,47)(H2,22,23,24)/t9-,10-,11-,12-,13+,14+,15+,16+,17+,46?/m0/s1
InChIKeyJXFUZPFEJIFDNZ-LPOAAMMWSA-N
XLogP-0.43
TPSA302.19 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.80
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161313824?
The IUPAC name of CID 161313824 (CID 161313824) is not available.
What is the SMILES notation for CID 161313824?
The canonical SMILES for CID 161313824 is [B][B][C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](CC)C[C@@H]2O)[C@@H](COP(=O)(O)O[C@H]2C[C@H]([B])O[C@@H]2COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 161313824?
The InChIKey is JXFUZPFEJIFDNZ-LPOAAMMWSA-N. The full InChI is InChI=1S/C17H33B3O21P5S/c1-2-9-3-10(21)13(35-9)6-32-43(25,26)39-12-5-17(20-19)37-15(12)7-33-44(27,28)38-11-4-16(18)36-14(11)8-34-46(31,47)41-45(29,30)40-42(22,23)24/h9-17,21H,2-8H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,47)(H2,22,23,24)/t9-,10-,11-,12-,13+,14+,15+,16+,17+,46?/m0/s1.
What are the key properties of CID 161313824?
CID 161313824 has a molecular weight of 792.80 g/mol, XLogP of -0.43, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161313824 is sourced from PubChem (CID 161313824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).