CID 159765442

C33H64BNO19P3S4 — CID 159765442

IUPAC—
SMILESCCCCOCCOCCNC(=O)OCCC.CSSCO[C@H]1C[C@H]([B]C#CCCC(=O)OCCCCOCSSC(C)(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C21H39BO15P3S4.C12H25NO4/c1-21(2,3)44-43-15-31-11-7-8-12-32-20(23)9-5-6-10-22-19-13-17(33-16-42-41-4)18(35-19)14-34-39(27,28)37-40(29,30)36-38(24,25)26;1-3-5-8-15-10-11-16-9-6-13-12(14)17-7-4-2/h17-19H,5,7-9,11-16H2,1-4H3,(H,27,28)(H,29,30)(H2,24,25,26);3-11H2,1-2H3,(H,13,14)/t17-,18+,19+;/m0./s1
InChIKeyVNBPSAUPUWLBQW-JQPLGUQCSA-N
MW1010.86 g/mol
LogP6.68
Rot. Bonds33

About CID 159765442

CID 159765442 (PubChem CID 159765442) has the molecular formula C33H64BNO19P3S4 and a molecular weight of 1010.86 g/mol.

Molecular Properties

Compound NameCID 159765442
PubChem CID159765442
Molecular FormulaC33H64BNO19P3S4
Molecular Weight1010.86 g/mol
Exact Mass1010.23
IUPAC Name—
SMILESCCCCOCCOCCNC(=O)OCCC.CSSCO[C@H]1C[C@H]([B]C#CCCC(=O)OCCCCOCSSC(C)(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C21H39BO15P3S4.C12H25NO4/c1-21(2,3)44-43-15-31-11-7-8-12-32-20(23)9-5-6-10-22-19-13-17(33-16-42-41-4)18(35-19)14-34-39(27,28)37-40(29,30)36-38(24,25)26;1-3-5-8-15-10-11-16-9-6-13-12(14)17-7-4-2/h17-19H,5,7-9,11-16H2,1-4H3,(H,27,28)(H,29,30)(H2,24,25,26);3-11H2,1-2H3,(H,13,14)/t17-,18+,19+;/m0./s1
InChIKeyVNBPSAUPUWLBQW-JQPLGUQCSA-N
XLogP6.68
TPSA270.60 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.86
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159765442?
The IUPAC name of CID 159765442 (CID 159765442) is not available.
What is the SMILES notation for CID 159765442?
The canonical SMILES for CID 159765442 is CCCCOCCOCCNC(=O)OCCC.CSSCO[C@H]1C[C@H]([B]C#CCCC(=O)OCCCCOCSSC(C)(C)C)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of CID 159765442?
The InChIKey is VNBPSAUPUWLBQW-JQPLGUQCSA-N. The full InChI is InChI=1S/C21H39BO15P3S4.C12H25NO4/c1-21(2,3)44-43-15-31-11-7-8-12-32-20(23)9-5-6-10-22-19-13-17(33-16-42-41-4)18(35-19)14-34-39(27,28)37-40(29,30)36-38(24,25)26;1-3-5-8-15-10-11-16-9-6-13-12(14)17-7-4-2/h17-19H,5,7-9,11-16H2,1-4H3,(H,27,28)(H,29,30)(H2,24,25,26);3-11H2,1-2H3,(H,13,14)/t17-,18+,19+;/m0./s1.
What are the key properties of CID 159765442?
CID 159765442 has a molecular weight of 1010.86 g/mol, XLogP of 6.68, 33 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159765442 is sourced from PubChem (CID 159765442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).