[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate

C26H33NO7 — CID 46228530

IUPAC[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1
InChIInChI=1S/C26H33NO7/c1-13(2)24-20(33-24)21-25(34-21)17-7-6-14-16(12-30-22(14)29)15(17)10-18-26(25,32-18)23(24)31-19(28)11-27-8-4-3-5-9-27/h13,15,17-18,20-21,23H,3-12H2,1-2H3/t15-,17-,18-,20-,21-,23+,24-,25-,26+/m0/s1
InChIKeyPECXKKCVUYLETL-BSZJEPEUSA-N
MW471.55 g/mol
LogP1.75
Rot. Bonds4

About [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate

[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate (PubChem CID 46228530) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate
PubChem CID46228530
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1
InChIInChI=1S/C26H33NO7/c1-13(2)24-20(33-24)21-25(34-21)17-7-6-14-16(12-30-22(14)29)15(17)10-18-26(25,32-18)23(24)31-19(28)11-27-8-4-3-5-9-27/h13,15,17-18,20-21,23H,3-12H2,1-2H3/t15-,17-,18-,20-,21-,23+,24-,25-,26+/m0/s1
InChIKeyPECXKKCVUYLETL-BSZJEPEUSA-N
XLogP1.75
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate?
The IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate (CID 46228530) is [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate?
The canonical SMILES for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CN1CCCCC1.
What is the InChIKey of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate?
The InChIKey is PECXKKCVUYLETL-BSZJEPEUSA-N. The full InChI is InChI=1S/C26H33NO7/c1-13(2)24-20(33-24)21-25(34-21)17-7-6-14-16(12-30-22(14)29)15(17)10-18-26(25,32-18)23(24)31-19(28)11-27-8-4-3-5-9-27/h13,15,17-18,20-21,23H,3-12H2,1-2H3/t15-,17-,18-,20-,21-,23+,24-,25-,26+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate?
[(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate has a molecular weight of 471.55 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,8R,9R,11S,13R)-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 2-piperidin-1-ylacetate is sourced from PubChem (CID 46228530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).