CID 166590741

C21H38BNO7 — CID 166590741

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OC(C)C)C1OCCNC(=O)COC(=O)CCCCC
InChIInChI=1S/C21H38BNO7/c1-6-7-8-9-18(25)28-13-17(24)23-10-11-26-20-19(29-15(4)5)16(30-21(20)22)12-27-14(2)3/h14-16,19-21H,6-13H2,1-5H3,(H,23,24)/t16-,19+,20?,21-/m1/s1
InChIKeyBFIOIFCNXSDFFE-XBBZPSQXSA-N
MW427.35 g/mol
LogP1.72
Rot. Bonds15

About CID 166590741

CID 166590741 (PubChem CID 166590741) has the molecular formula C21H38BNO7 and a molecular weight of 427.35 g/mol.

Molecular Properties

Compound NameCID 166590741
PubChem CID166590741
Molecular FormulaC21H38BNO7
Molecular Weight427.35 g/mol
Exact Mass427.27
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)[C@H](OC(C)C)C1OCCNC(=O)COC(=O)CCCCC
InChIInChI=1S/C21H38BNO7/c1-6-7-8-9-18(25)28-13-17(24)23-10-11-26-20-19(29-15(4)5)16(30-21(20)22)12-27-14(2)3/h14-16,19-21H,6-13H2,1-5H3,(H,23,24)/t16-,19+,20?,21-/m1/s1
InChIKeyBFIOIFCNXSDFFE-XBBZPSQXSA-N
XLogP1.72
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 166590741?
The IUPAC name of CID 166590741 (CID 166590741) is not available.
What is the SMILES notation for CID 166590741?
The canonical SMILES for CID 166590741 is [B][C@@H]1O[C@H](COC(C)C)[C@H](OC(C)C)C1OCCNC(=O)COC(=O)CCCCC.
What is the InChIKey of CID 166590741?
The InChIKey is BFIOIFCNXSDFFE-XBBZPSQXSA-N. The full InChI is InChI=1S/C21H38BNO7/c1-6-7-8-9-18(25)28-13-17(24)23-10-11-26-20-19(29-15(4)5)16(30-21(20)22)12-27-14(2)3/h14-16,19-21H,6-13H2,1-5H3,(H,23,24)/t16-,19+,20?,21-/m1/s1.
What are the key properties of CID 166590741?
CID 166590741 has a molecular weight of 427.35 g/mol, XLogP of 1.72, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166590741 is sourced from PubChem (CID 166590741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).