CID 158252173

C34H61B4O19P2-3 — CID 158252173

IUPAC—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CO)COC(C)C)O1.[B][C@H]1C[C@H]2OP(=O)([O-])OC[C@]2(COC(C)C)O1.[OH-]
InChIInChI=1S/C17H31B2O9P.C9H16BO6P.C8H15BO3.H2O/c1-10(2)23-9-17(8-20)14(6-16(19)27-17)28-29(21,22)24-7-13-12(25-11(3)4)5-15(18)26-13;1-6(2)13-4-9-5-14-17(11,12)16-7(9)3-8(10)15-9;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-16,20H,5-9H2,1-4H3,(H,21,22);6-8H,3-5H2,1-2H3,(H,11,12);5-8,10H,3-4H2,1-2H3;1H2/p-3/t12-,13-,14-,15-,16-,17-;7-,8-,9+;6-,7-,8-;/m111./s1
InChIKeyQLAYKKHFEGNJQF-MQICKXASSA-K
MW879.04 g/mol
LogP-0.17
Rot. Bonds17

About CID 158252173

CID 158252173 (PubChem CID 158252173) has the molecular formula C34H61B4O19P2-3 and a molecular weight of 879.04 g/mol.

Molecular Properties

Compound NameCID 158252173
PubChem CID158252173
Molecular FormulaC34H61B4O19P2-3
Molecular Weight879.04 g/mol
Exact Mass879.37
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CO)COC(C)C)O1.[B][C@H]1C[C@H]2OP(=O)([O-])OC[C@]2(COC(C)C)O1.[OH-]
InChIInChI=1S/C17H31B2O9P.C9H16BO6P.C8H15BO3.H2O/c1-10(2)23-9-17(8-20)14(6-16(19)27-17)28-29(21,22)24-7-13-12(25-11(3)4)5-15(18)26-13;1-6(2)13-4-9-5-14-17(11,12)16-7(9)3-8(10)15-9;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-16,20H,5-9H2,1-4H3,(H,21,22);6-8H,3-5H2,1-2H3,(H,11,12);5-8,10H,3-4H2,1-2H3;1H2/p-3/t12-,13-,14-,15-,16-,17-;7-,8-,9+;6-,7-,8-;/m111./s1
InChIKeyQLAYKKHFEGNJQF-MQICKXASSA-K
XLogP-0.17
TPSA261.48 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 5-0.17
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 158252173?
The IUPAC name of CID 158252173 (CID 158252173) is not available.
What is the SMILES notation for CID 158252173?
The canonical SMILES for CID 158252173 is [B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(=O)([O-])O[C@@H]2C[C@H]([B])O[C@]2(CO)COC(C)C)O1.[B][C@H]1C[C@H]2OP(=O)([O-])OC[C@]2(COC(C)C)O1.[OH-].
What is the InChIKey of CID 158252173?
The InChIKey is QLAYKKHFEGNJQF-MQICKXASSA-K. The full InChI is InChI=1S/C17H31B2O9P.C9H16BO6P.C8H15BO3.H2O/c1-10(2)23-9-17(8-20)14(6-16(19)27-17)28-29(21,22)24-7-13-12(25-11(3)4)5-15(18)26-13;1-6(2)13-4-9-5-14-17(11,12)16-7(9)3-8(10)15-9;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-16,20H,5-9H2,1-4H3,(H,21,22);6-8H,3-5H2,1-2H3,(H,11,12);5-8,10H,3-4H2,1-2H3;1H2/p-3/t12-,13-,14-,15-,16-,17-;7-,8-,9+;6-,7-,8-;/m111./s1.
What are the key properties of CID 158252173?
CID 158252173 has a molecular weight of 879.04 g/mol, XLogP of -0.17, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158252173 is sourced from PubChem (CID 158252173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).