CID 158607345

C32H35BNaO12 — CID 158607345

IUPAC—
SMILESCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O.COc1ccc(CCC(O)c2c(O)cc(O)cc2O)cc1O.[B].[H-].[Na+]
InChIInChI=1S/C16H18O6.C16H16O6.B.Na.H/c2*1-22-15-5-3-9(6-12(15)19)2-4-11(18)16-13(20)7-10(17)8-14(16)21;;;/h3,5-8,11,17-21H,2,4H2,1H3;3,5-8,17,19-21H,2,4H2,1H3;;;/q;;;+1;-1
InChIKeyFCIBWUSRAYGHHW-UHFFFAOYSA-N
MW645.42 g/mol
LogP1.25
Rot. Bonds10

About CID 158607345

CID 158607345 (PubChem CID 158607345) has the molecular formula C32H35BNaO12 and a molecular weight of 645.42 g/mol.

Molecular Properties

Compound NameCID 158607345
PubChem CID158607345
Molecular FormulaC32H35BNaO12
Molecular Weight645.42 g/mol
Exact Mass645.21
IUPAC Name—
SMILESCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O.COc1ccc(CCC(O)c2c(O)cc(O)cc2O)cc1O.[B].[H-].[Na+]
InChIInChI=1S/C16H18O6.C16H16O6.B.Na.H/c2*1-22-15-5-3-9(6-12(15)19)2-4-11(18)16-13(20)7-10(17)8-14(16)21;;;/h3,5-8,11,17-21H,2,4H2,1H3;3,5-8,17,19-21H,2,4H2,1H3;;;/q;;;+1;-1
InChIKeyFCIBWUSRAYGHHW-UHFFFAOYSA-N
XLogP1.25
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.42
LogP ≤ 51.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 158607345?
The IUPAC name of CID 158607345 (CID 158607345) is not available.
What is the SMILES notation for CID 158607345?
The canonical SMILES for CID 158607345 is COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O.COc1ccc(CCC(O)c2c(O)cc(O)cc2O)cc1O.[B].[H-].[Na+].
What is the InChIKey of CID 158607345?
The InChIKey is FCIBWUSRAYGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6.C16H16O6.B.Na.H/c2*1-22-15-5-3-9(6-12(15)19)2-4-11(18)16-13(20)7-10(17)8-14(16)21;;;/h3,5-8,11,17-21H,2,4H2,1H3;3,5-8,17,19-21H,2,4H2,1H3;;;/q;;;+1;-1.
What are the key properties of CID 158607345?
CID 158607345 has a molecular weight of 645.42 g/mol, XLogP of 1.25, 10 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158607345 is sourced from PubChem (CID 158607345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).