CID 162479746

C15H21BNO7PS — CID 162479746

IUPAC—
SMILES[B][C@H]1CC[C@@H](COP(=O)(O)SCOC(=O)OCc2ccc(NC)cc2)O1
InChIInChI=1S/C15H21BNO7PS/c1-17-12-4-2-11(3-5-12)8-21-15(18)22-10-26-25(19,20)23-9-13-6-7-14(16)24-13/h2-5,13-14,17H,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyZBZGVKMUCIXSGD-UONOGXRCSA-N
MW401.19 g/mol
LogP2.86
Rot. Bonds9

About CID 162479746

CID 162479746 (PubChem CID 162479746) has the molecular formula C15H21BNO7PS and a molecular weight of 401.19 g/mol.

Molecular Properties

Compound NameCID 162479746
PubChem CID162479746
Molecular FormulaC15H21BNO7PS
Molecular Weight401.19 g/mol
Exact Mass401.09
IUPAC Name—
SMILES[B][C@H]1CC[C@@H](COP(=O)(O)SCOC(=O)OCc2ccc(NC)cc2)O1
InChIInChI=1S/C15H21BNO7PS/c1-17-12-4-2-11(3-5-12)8-21-15(18)22-10-26-25(19,20)23-9-13-6-7-14(16)24-13/h2-5,13-14,17H,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyZBZGVKMUCIXSGD-UONOGXRCSA-N
XLogP2.86
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 162479750
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Frequently Asked Questions

What is the IUPAC name of CID 162479746?
The IUPAC name of CID 162479746 (CID 162479746) is not available.
What is the SMILES notation for CID 162479746?
The canonical SMILES for CID 162479746 is [B][C@H]1CC[C@@H](COP(=O)(O)SCOC(=O)OCc2ccc(NC)cc2)O1.
What is the InChIKey of CID 162479746?
The InChIKey is ZBZGVKMUCIXSGD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21BNO7PS/c1-17-12-4-2-11(3-5-12)8-21-15(18)22-10-26-25(19,20)23-9-13-6-7-14(16)24-13/h2-5,13-14,17H,6-10H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of CID 162479746?
CID 162479746 has a molecular weight of 401.19 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162479746 is sourced from PubChem (CID 162479746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).