[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate

C31H49NO7 — CID 163047992

IUPAC[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCCO
InChIInChI=1S/C31H49NO7/c1-23(34)38-28(21-26(35)11-6-4-2-3-5-9-18-33)16-15-24-19-25(22-32-17-10-14-30(32)36)31(37)29(20-24)39-27-12-7-8-13-27/h19-20,26-28,33,35,37H,2-18,21-22H2,1H3/t26-,28+/m0/s1
InChIKeyOFJOCQFXVQCVAJ-XTEPFMGCSA-N
MW547.73 g/mol
LogP5.17
Rot. Bonds18

About [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate

[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate (PubChem CID 163047992) has the molecular formula C31H49NO7 and a molecular weight of 547.73 g/mol. Its IUPAC name is [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
PubChem CID163047992
Molecular FormulaC31H49NO7
Molecular Weight547.73 g/mol
Exact Mass547.35
IUPAC Name[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCCO
InChIInChI=1S/C31H49NO7/c1-23(34)38-28(21-26(35)11-6-4-2-3-5-9-18-33)16-15-24-19-25(22-32-17-10-14-30(32)36)31(37)29(20-24)39-27-12-7-8-13-27/h19-20,26-28,33,35,37H,2-18,21-22H2,1H3/t26-,28+/m0/s1
InChIKeyOFJOCQFXVQCVAJ-XTEPFMGCSA-N
XLogP5.17
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate?
The IUPAC name of [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate (CID 163047992) is [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate is CC(=O)O[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCCO.
What is the InChIKey of [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate?
The InChIKey is OFJOCQFXVQCVAJ-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H49NO7/c1-23(34)38-28(21-26(35)11-6-4-2-3-5-9-18-33)16-15-24-19-25(22-32-17-10-14-30(32)36)31(37)29(20-24)39-27-12-7-8-13-27/h19-20,26-28,33,35,37H,2-18,21-22H2,1H3/t26-,28+/m0/s1.
What are the key properties of [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate?
[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate has a molecular weight of 547.73 g/mol, XLogP of 5.17, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate is sourced from PubChem (CID 163047992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).