CID 159544655

C53H103B6O24P3S — CID 159544655

IUPAC—
SMILESC.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[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(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP([O-])(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[H][O+]=P(OC)(OC)OC
InChIInChI=1S/C17H31B2O7P.C16H29B2O7PS.2C8H15BO3.C3H9O4P.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3;/h10-17H,6-9H2,1-5H3;9-16H,5-8H2,1-4H3,(H,19,27);2*5-8,10H,3-4H2,1-2H3;1-3H3;1H4/t12-,13-,14-,15-,16-,17-,27?;11-,12-,13-,14-,15-,16-,26?;2*6-,7-,8-;;/m1111../s1
InChIKeyQRUPKRNFJGCBFA-SUKKSVCXSA-N
MW1314.24 g/mol
LogP4.48
Rot. Bonds29

About CID 159544655

CID 159544655 (PubChem CID 159544655) has the molecular formula C53H103B6O24P3S and a molecular weight of 1314.24 g/mol.

Molecular Properties

Compound NameCID 159544655
PubChem CID159544655
Molecular FormulaC53H103B6O24P3S
Molecular Weight1314.24 g/mol
Exact Mass1314.63
IUPAC Name—
SMILESC.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[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(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP([O-])(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[H][O+]=P(OC)(OC)OC
InChIInChI=1S/C17H31B2O7P.C16H29B2O7PS.2C8H15BO3.C3H9O4P.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3;/h10-17H,6-9H2,1-5H3;9-16H,5-8H2,1-4H3,(H,19,27);2*5-8,10H,3-4H2,1-2H3;1-3H3;1H4/t12-,13-,14-,15-,16-,17-,27?;11-,12-,13-,14-,15-,16-,26?;2*6-,7-,8-;;/m1111../s1
InChIKeyQRUPKRNFJGCBFA-SUKKSVCXSA-N
XLogP4.48
TPSA277.36 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.24
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 159544655?
The IUPAC name of CID 159544655 (CID 159544655) is not available.
What is the SMILES notation for CID 159544655?
The canonical SMILES for CID 159544655 is C.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[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(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP([O-])(=S)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.[H][O+]=P(OC)(OC)OC.
What is the InChIKey of CID 159544655?
The InChIKey is QRUPKRNFJGCBFA-SUKKSVCXSA-N. The full InChI is InChI=1S/C17H31B2O7P.C16H29B2O7PS.2C8H15BO3.C3H9O4P.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-9(2)20-7-13-12(6-16(18)23-13)25-26(19,27)21-8-14-11(22-10(3)4)5-15(17)24-14;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;1-5-8(4,6-2)7-3;/h10-17H,6-9H2,1-5H3;9-16H,5-8H2,1-4H3,(H,19,27);2*5-8,10H,3-4H2,1-2H3;1-3H3;1H4/t12-,13-,14-,15-,16-,17-,27?;11-,12-,13-,14-,15-,16-,26?;2*6-,7-,8-;;/m1111../s1.
What are the key properties of CID 159544655?
CID 159544655 has a molecular weight of 1314.24 g/mol, XLogP of 4.48, 29 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159544655 is sourced from PubChem (CID 159544655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).