[(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-piperazin-1-ylacetate

C25H32N2O7 — CID 46228622

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-piperazin-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)CN1CCNCC1
InChIInChI=1S/C25H32N2O7/c1-12(2)23-19(33-23)20-24(34-20)16-4-3-13-15(11-30-21(13)29)14(16)9-17-25(24,32-17)22(23)31-18(28)10-27-7-5-26-6-8-27/h12,14,16-17,19-20,22,26H,3-11H2,1-2H3/t14-,16-,17-,19-,20-,22+,23-,24-,25+/m0/s1
InChIKeyPWJSHDUROSGHNP-LOGPOTQBSA-N
MW472.54 g/mol
LogP0.17
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-piperazin-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-piperazin-1-ylacetate (PubChem CID 46228622) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 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-piperazin-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-piperazin-1-ylacetate
PubChem CID46228622
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
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-piperazin-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)CN1CCNCC1
InChIInChI=1S/C25H32N2O7/c1-12(2)23-19(33-23)20-24(34-20)16-4-3-13-15(11-30-21(13)29)14(16)9-17-25(24,32-17)22(23)31-18(28)10-27-7-5-26-6-8-27/h12,14,16-17,19-20,22,26H,3-11H2,1-2H3/t14-,16-,17-,19-,20-,22+,23-,24-,25+/m0/s1
InChIKeyPWJSHDUROSGHNP-LOGPOTQBSA-N
XLogP0.17
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-piperazin-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-piperazin-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-piperazin-1-ylacetate (CID 46228622) 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-piperazin-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-piperazin-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-piperazin-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)CN1CCNCC1.
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-piperazin-1-ylacetate?
The InChIKey is PWJSHDUROSGHNP-LOGPOTQBSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-12(2)23-19(33-23)20-24(34-20)16-4-3-13-15(11-30-21(13)29)14(16)9-17-25(24,32-17)22(23)31-18(28)10-27-7-5-26-6-8-27/h12,14,16-17,19-20,22,26H,3-11H2,1-2H3/t14-,16-,17-,19-,20-,22+,23-,24-,25+/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-piperazin-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-piperazin-1-ylacetate has a molecular weight of 472.54 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-piperazin-1-ylacetate is sourced from PubChem (CID 46228622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).