(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate

C40H70O10 — CID 163085276

IUPAC(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C2CC(O)C(CCCCC)C1C=CCCCCC(=O)OCC1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C40H70O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-35(43)50-39-30-24-20-17-18-21-25-34(42)47-28-33-36(44)37(45)38(46)40(49-33)48-32(39)27-31(41)29(30)23-19-6-4-2/h20,24,29-33,36-41,44-46H,3-19,21-23,25-28H2,1-2H3
InChIKeyIUJWQEIXWLMIBP-UHFFFAOYSA-N
MW710.99 g/mol
LogP6.82
Rot. Bonds19

About (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate

(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate (PubChem CID 163085276) has the molecular formula C40H70O10 and a molecular weight of 710.99 g/mol. Its IUPAC name is (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate.

Molecular Properties

Compound Name(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate
PubChem CID163085276
Molecular FormulaC40H70O10
Molecular Weight710.99 g/mol
Exact Mass710.50
IUPAC Name(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C2CC(O)C(CCCCC)C1C=CCCCCC(=O)OCC1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C40H70O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-35(43)50-39-30-24-20-17-18-21-25-34(42)47-28-33-36(44)37(45)38(46)40(49-33)48-32(39)27-31(41)29(30)23-19-6-4-2/h20,24,29-33,36-41,44-46H,3-19,21-23,25-28H2,1-2H3
InChIKeyIUJWQEIXWLMIBP-UHFFFAOYSA-N
XLogP6.82
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate?
The IUPAC name of (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate (CID 163085276) is (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate.
What is the SMILES notation for (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate?
The canonical SMILES for (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1C2CC(O)C(CCCCC)C1C=CCCCCC(=O)OCC1OC(O2)C(O)C(O)C1O.
What is the InChIKey of (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate?
The InChIKey is IUJWQEIXWLMIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-35(43)50-39-30-24-20-17-18-21-25-34(42)47-28-33-36(44)37(45)38(46)40(49-33)48-32(39)27-31(41)29(30)23-19-6-4-2/h20,24,29-33,36-41,44-46H,3-19,21-23,25-28H2,1-2H3.
What are the key properties of (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate?
(4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate has a molecular weight of 710.99 g/mol, XLogP of 6.82, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6,19-tetrahydroxy-10-oxo-18-pentyl-2,9,22-trioxatricyclo[15.3.1.13,7]docos-15-en-21-yl) hexadecanoate is sourced from PubChem (CID 163085276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).