CID 162103775

C33H61B4O19P2-3 — CID 162103775

IUPAC—
SMILESC.[B][C@@H]1O[C@@H]2COP(=O)([O-])OC1[C@H]2OC(C)C.[B][C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)[C@H](OC(C)C)C1O.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[OH-]
InChIInChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.CH4.H2O/c1-8(2)22-6-11-10(5-13(17)25-11)27-28(20,21)23-7-12-15(24-9(3)4)14(19)16(18)26-12;1-4(2)13-6-5-3-12-16(10,11)15-7(6)8(9)14-5;1-5(2)11-4-7-6(10)3-8(9)12-7;;/h8-16,19H,5-7H2,1-4H3,(H,20,21);4-8H,3H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H4;1H2/p-3/t10-,11-,12-,13-,14?,15+,16-;5-,6+,7?,8-;6-,7-,8-;;/m111../s1
InChIKeyLFXDEYCOYVJDKG-SZUUUIEESA-K
MW867.03 g/mol
LogP-0.31
Rot. Bonds15

About CID 162103775

CID 162103775 (PubChem CID 162103775) has the molecular formula C33H61B4O19P2-3 and a molecular weight of 867.03 g/mol.

Molecular Properties

Compound NameCID 162103775
PubChem CID162103775
Molecular FormulaC33H61B4O19P2-3
Molecular Weight867.03 g/mol
Exact Mass867.37
IUPAC Name—
SMILESC.[B][C@@H]1O[C@@H]2COP(=O)([O-])OC1[C@H]2OC(C)C.[B][C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)[C@H](OC(C)C)C1O.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[OH-]
InChIInChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.CH4.H2O/c1-8(2)22-6-11-10(5-13(17)25-11)27-28(20,21)23-7-12-15(24-9(3)4)14(19)16(18)26-12;1-4(2)13-6-5-3-12-16(10,11)15-7(6)8(9)14-5;1-5(2)11-4-7-6(10)3-8(9)12-7;;/h8-16,19H,5-7H2,1-4H3,(H,20,21);4-8H,3H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H4;1H2/p-3/t10-,11-,12-,13-,14?,15+,16-;5-,6+,7?,8-;6-,7-,8-;;/m111../s1
InChIKeyLFXDEYCOYVJDKG-SZUUUIEESA-K
XLogP-0.31
TPSA261.48 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162103775?
The IUPAC name of CID 162103775 (CID 162103775) is not available.
What is the SMILES notation for CID 162103775?
The canonical SMILES for CID 162103775 is C.[B][C@@H]1O[C@@H]2COP(=O)([O-])OC1[C@H]2OC(C)C.[B][C@@H]1O[C@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)[C@H](OC(C)C)C1O.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[OH-].
What is the InChIKey of CID 162103775?
The InChIKey is LFXDEYCOYVJDKG-SZUUUIEESA-K. The full InChI is InChI=1S/C16H29B2O9P.C8H14BO6P.C8H15BO3.CH4.H2O/c1-8(2)22-6-11-10(5-13(17)25-11)27-28(20,21)23-7-12-15(24-9(3)4)14(19)16(18)26-12;1-4(2)13-6-5-3-12-16(10,11)15-7(6)8(9)14-5;1-5(2)11-4-7-6(10)3-8(9)12-7;;/h8-16,19H,5-7H2,1-4H3,(H,20,21);4-8H,3H2,1-2H3,(H,10,11);5-8,10H,3-4H2,1-2H3;1H4;1H2/p-3/t10-,11-,12-,13-,14?,15+,16-;5-,6+,7?,8-;6-,7-,8-;;/m111../s1.
What are the key properties of CID 162103775?
CID 162103775 has a molecular weight of 867.03 g/mol, XLogP of -0.31, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162103775 is sourced from PubChem (CID 162103775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).