CID 162201868

C45H73BNaO13 — CID 162201868

IUPAC—
SMILESCO[C@@H]1CO[C@@H]2C[C@H](O)C[C@H]12.C[C@@H]1C=C[C@H](O)C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2[C@H](O)CO[C@@H]2C1.O=C1CO[C@@H]2C[C@H](O)C[C@H]12.[B].[H-].[Na+]
InChIInChI=1S/C8H14O3.C8H14O2.2C8H12O2.C7H10O3.C6H10O.B.Na.H/c1-10-8-4-11-7-3-5(9)2-6(7)8;3*1-5-2-6-7(9)4-10-8(6)3-5;8-4-1-5-6(9)3-10-7(5)2-4;1-5-2-3-6(7)4-5;;;/h5-9H,2-4H2,1H3;5-9H,2-4H2,1H3;2*5-6,8H,2-4H2,1H3;4-5,7-8H,1-3H2;2-3,5-7H,4H2,1H3;;;/q;;;;;;;+1;-1/t5-,6+,7-,8-;5-,6-,7-,8-;2*5-,6-,8-;4-,5-,7-;5-,6+;;;/m111111.../s1
InChIKeyFWRUCTCROFVOKB-NZMSNNGISA-N
MW855.87 g/mol
LogP0.37
Rot. Bonds1

About CID 162201868

CID 162201868 (PubChem CID 162201868) has the molecular formula C45H73BNaO13 and a molecular weight of 855.87 g/mol.

Molecular Properties

Compound NameCID 162201868
PubChem CID162201868
Molecular FormulaC45H73BNaO13
Molecular Weight855.87 g/mol
Exact Mass855.50
IUPAC Name—
SMILESCO[C@@H]1CO[C@@H]2C[C@H](O)C[C@H]12.C[C@@H]1C=C[C@H](O)C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2[C@H](O)CO[C@@H]2C1.O=C1CO[C@@H]2C[C@H](O)C[C@H]12.[B].[H-].[Na+]
InChIInChI=1S/C8H14O3.C8H14O2.2C8H12O2.C7H10O3.C6H10O.B.Na.H/c1-10-8-4-11-7-3-5(9)2-6(7)8;3*1-5-2-6-7(9)4-10-8(6)3-5;8-4-1-5-6(9)3-10-7(5)2-4;1-5-2-3-6(7)4-5;;;/h5-9H,2-4H2,1H3;5-9H,2-4H2,1H3;2*5-6,8H,2-4H2,1H3;4-5,7-8H,1-3H2;2-3,5-7H,4H2,1H3;;;/q;;;;;;;+1;-1/t5-,6+,7-,8-;5-,6-,7-,8-;2*5-,6-,8-;4-,5-,7-;5-,6+;;;/m111111.../s1
InChIKeyFWRUCTCROFVOKB-NZMSNNGISA-N
XLogP0.37
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.87
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162201868?
The IUPAC name of CID 162201868 (CID 162201868) is not available.
What is the SMILES notation for CID 162201868?
The canonical SMILES for CID 162201868 is CO[C@@H]1CO[C@@H]2C[C@H](O)C[C@H]12.C[C@@H]1C=C[C@H](O)C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2C(=O)CO[C@@H]2C1.C[C@@H]1C[C@@H]2[C@H](O)CO[C@@H]2C1.O=C1CO[C@@H]2C[C@H](O)C[C@H]12.[B].[H-].[Na+].
What is the InChIKey of CID 162201868?
The InChIKey is FWRUCTCROFVOKB-NZMSNNGISA-N. The full InChI is InChI=1S/C8H14O3.C8H14O2.2C8H12O2.C7H10O3.C6H10O.B.Na.H/c1-10-8-4-11-7-3-5(9)2-6(7)8;3*1-5-2-6-7(9)4-10-8(6)3-5;8-4-1-5-6(9)3-10-7(5)2-4;1-5-2-3-6(7)4-5;;;/h5-9H,2-4H2,1H3;5-9H,2-4H2,1H3;2*5-6,8H,2-4H2,1H3;4-5,7-8H,1-3H2;2-3,5-7H,4H2,1H3;;;/q;;;;;;;+1;-1/t5-,6+,7-,8-;5-,6-,7-,8-;2*5-,6-,8-;4-,5-,7-;5-,6+;;;/m111111.../s1.
What are the key properties of CID 162201868?
CID 162201868 has a molecular weight of 855.87 g/mol, XLogP of 0.37, 1 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162201868 is sourced from PubChem (CID 162201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).