CID 157165711

C24H48B4FNO15P3-3 — CID 157165711

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@]1(F)OCCCO.[B][C@H]1CC(NP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C10H19BFO7P.C7H16B2O4P.C7H15BNO4P/c1-16-6-7-8(19-20(2,14)15)10(12,9(11)18-7)17-5-3-4-13;1-11-4-6-5(3-7(8)12-6)13-14(2,9)10;1-12-4-6-5(3-7(8)13-6)9-14(2,10)11/h7-9,13H,3-6H2,1-2H3,(H,14,15);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H2,9,10,11)/q;-1;/p-2/t7-,8?,9-,10+;5?,6-,7-,14?;5?,6-,7-/m111/s1
InChIKeyULPDWWRUKMMDED-QUIUAMLXSA-L
MW745.81 g/mol
LogP-2.29
Rot. Bonds16

About CID 157165711

CID 157165711 (PubChem CID 157165711) has the molecular formula C24H48B4FNO15P3-3 and a molecular weight of 745.81 g/mol.

Molecular Properties

Compound NameCID 157165711
PubChem CID157165711
Molecular FormulaC24H48B4FNO15P3-3
Molecular Weight745.81 g/mol
Exact Mass746.26
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@]1(F)OCCCO.[B][C@H]1CC(NP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C10H19BFO7P.C7H16B2O4P.C7H15BNO4P/c1-16-6-7-8(19-20(2,14)15)10(12,9(11)18-7)17-5-3-4-13;1-11-4-6-5(3-7(8)12-6)13-14(2,9)10;1-12-4-6-5(3-7(8)13-6)9-14(2,10)11/h7-9,13H,3-6H2,1-2H3,(H,14,15);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H2,9,10,11)/q;-1;/p-2/t7-,8?,9-,10+;5?,6-,7-,14?;5?,6-,7-/m111/s1
InChIKeyULPDWWRUKMMDED-QUIUAMLXSA-L
XLogP-2.29
TPSA212.66 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.81
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 157165711?
The IUPAC name of CID 157165711 (CID 157165711) is not available.
What is the SMILES notation for CID 157165711?
The canonical SMILES for CID 157165711 is [B][C@@H]1O[C@H](COC)C(OP(C)(=O)[O-])[C@]1(F)OCCCO.[B][C@H]1CC(NP(C)(=O)[O-])[C@@H](COC)O1.[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1.
What is the InChIKey of CID 157165711?
The InChIKey is ULPDWWRUKMMDED-QUIUAMLXSA-L. The full InChI is InChI=1S/C10H19BFO7P.C7H16B2O4P.C7H15BNO4P/c1-16-6-7-8(19-20(2,14)15)10(12,9(11)18-7)17-5-3-4-13;1-11-4-6-5(3-7(8)12-6)13-14(2,9)10;1-12-4-6-5(3-7(8)13-6)9-14(2,10)11/h7-9,13H,3-6H2,1-2H3,(H,14,15);5-7H,3-4H2,1-2,9H3;5-7H,3-4H2,1-2H3,(H2,9,10,11)/q;-1;/p-2/t7-,8?,9-,10+;5?,6-,7-,14?;5?,6-,7-/m111/s1.
What are the key properties of CID 157165711?
CID 157165711 has a molecular weight of 745.81 g/mol, XLogP of -2.29, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157165711 is sourced from PubChem (CID 157165711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).