[(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-pyrrolidin-1-ylacetate

C25H31NO7 — CID 46228529

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-pyrrolidin-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)CN1CCCC1
InChIInChI=1S/C25H31NO7/c1-12(2)23-19(32-23)20-24(33-20)16-6-5-13-15(11-29-21(13)28)14(16)9-17-25(24,31-17)22(23)30-18(27)10-26-7-3-4-8-26/h12,14,16-17,19-20,22H,3-11H2,1-2H3/t14-,16-,17-,19-,20-,22+,23-,24-,25+/m0/s1
InChIKeyPRAAXLFYKWQTHT-LOGPOTQBSA-N
MW457.52 g/mol
LogP1.36
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-pyrrolidin-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-pyrrolidin-1-ylacetate (PubChem CID 46228529) has the molecular formula C25H31NO7 and a molecular weight of 457.52 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-pyrrolidin-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-pyrrolidin-1-ylacetate
PubChem CID46228529
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
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-pyrrolidin-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)CN1CCCC1
InChIInChI=1S/C25H31NO7/c1-12(2)23-19(32-23)20-24(33-20)16-6-5-13-15(11-29-21(13)28)14(16)9-17-25(24,31-17)22(23)30-18(27)10-26-7-3-4-8-26/h12,14,16-17,19-20,22H,3-11H2,1-2H3/t14-,16-,17-,19-,20-,22+,23-,24-,25+/m0/s1
InChIKeyPRAAXLFYKWQTHT-LOGPOTQBSA-N
XLogP1.36
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.36
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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylacetate (CID 46228529) 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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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)CN1CCCC1.
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-pyrrolidin-1-ylacetate?
The InChIKey is PRAAXLFYKWQTHT-LOGPOTQBSA-N. The full InChI is InChI=1S/C25H31NO7/c1-12(2)23-19(32-23)20-24(33-20)16-6-5-13-15(11-29-21(13)28)14(16)9-17-25(24,31-17)22(23)30-18(27)10-26-7-3-4-8-26/h12,14,16-17,19-20,22H,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-pyrrolidin-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-pyrrolidin-1-ylacetate has a molecular weight of 457.52 g/mol, XLogP of 1.36, 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-pyrrolidin-1-ylacetate is sourced from PubChem (CID 46228529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).