CID 59071226

C17H30B2FO7PS — CID 59071226

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OP(=O)(OC)SC[C@H]2O[C@@H]([B])C[C@H]2OC(C)C)C1F
InChIInChI=1S/C17H30B2FO7PS/c1-9(2)23-7-12-16(15(20)17(19)26-12)27-28(21,22-5)29-8-13-11(24-10(3)4)6-14(18)25-13/h9-17H,6-8H2,1-5H3/t11-,12-,13-,14-,15?,16+,17-,28?/m1/s1
InChIKeyCEVMLPXCFHTSMI-PALOHGAISA-N
MW450.08 g/mol
LogP2.59
Rot. Bonds11

About CID 59071226

CID 59071226 (PubChem CID 59071226) has the molecular formula C17H30B2FO7PS and a molecular weight of 450.08 g/mol.

Molecular Properties

Compound NameCID 59071226
PubChem CID59071226
Molecular FormulaC17H30B2FO7PS
Molecular Weight450.08 g/mol
Exact Mass450.16
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OP(=O)(OC)SC[C@H]2O[C@@H]([B])C[C@H]2OC(C)C)C1F
InChIInChI=1S/C17H30B2FO7PS/c1-9(2)23-7-12-16(15(20)17(19)26-12)27-28(21,22-5)29-8-13-11(24-10(3)4)6-14(18)25-13/h9-17H,6-8H2,1-5H3/t11-,12-,13-,14-,15?,16+,17-,28?/m1/s1
InChIKeyCEVMLPXCFHTSMI-PALOHGAISA-N
XLogP2.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59071226?
The IUPAC name of CID 59071226 (CID 59071226) is not available.
What is the SMILES notation for CID 59071226?
The canonical SMILES for CID 59071226 is [B][C@@H]1O[C@H](COC(C)C)[C@H](OP(=O)(OC)SC[C@H]2O[C@@H]([B])C[C@H]2OC(C)C)C1F.
What is the InChIKey of CID 59071226?
The InChIKey is CEVMLPXCFHTSMI-PALOHGAISA-N. The full InChI is InChI=1S/C17H30B2FO7PS/c1-9(2)23-7-12-16(15(20)17(19)26-12)27-28(21,22-5)29-8-13-11(24-10(3)4)6-14(18)25-13/h9-17H,6-8H2,1-5H3/t11-,12-,13-,14-,15?,16+,17-,28?/m1/s1.
What are the key properties of CID 59071226?
CID 59071226 has a molecular weight of 450.08 g/mol, XLogP of 2.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59071226 is sourced from PubChem (CID 59071226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).