[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate

C36H51NO6 — CID 163054103

IUPAC[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
SMILESCC(=O)OC(CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)CC(O)CCCCCCCc1ccccc1
InChIInChI=1S/C36H51NO6/c1-27(38)42-33(25-31(39)16-9-4-2-3-6-13-28-14-7-5-8-15-28)21-20-29-23-30(26-37-22-12-19-35(37)40)36(41)34(24-29)43-32-17-10-11-18-32/h5,7-8,14-15,23-24,31-33,39,41H,2-4,6,9-13,16-22,25-26H2,1H3
InChIKeyKXOOWQNSBQAQIP-UHFFFAOYSA-N
MW593.81 g/mol
LogP7.03
Rot. Bonds18

About [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate

[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate (PubChem CID 163054103) has the molecular formula C36H51NO6 and a molecular weight of 593.81 g/mol. Its IUPAC name is [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate.

Molecular Properties

Compound Name[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
PubChem CID163054103
Molecular FormulaC36H51NO6
Molecular Weight593.81 g/mol
Exact Mass593.37
IUPAC Name[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
SMILESCC(=O)OC(CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)CC(O)CCCCCCCc1ccccc1
InChIInChI=1S/C36H51NO6/c1-27(38)42-33(25-31(39)16-9-4-2-3-6-13-28-14-7-5-8-15-28)21-20-29-23-30(26-37-22-12-19-35(37)40)36(41)34(24-29)43-32-17-10-11-18-32/h5,7-8,14-15,23-24,31-33,39,41H,2-4,6,9-13,16-22,25-26H2,1H3
InChIKeyKXOOWQNSBQAQIP-UHFFFAOYSA-N
XLogP7.03
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[(3R,5S)-1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5,13-dihydroxytridecan-3-yl] acetate
CID 163047992
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 163161452
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
CID 163001172
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
4-[(2-oxopyrrolidin-1-yl)methyl]-3-phenylmethoxybenzoic acid
CID 118454086
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425

Frequently Asked Questions

What is the IUPAC name of [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate?
The IUPAC name of [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate (CID 163054103) is [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate.
What is the SMILES notation for [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate?
The canonical SMILES for [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate is CC(=O)OC(CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)CC(O)CCCCCCCc1ccccc1.
What is the InChIKey of [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate?
The InChIKey is KXOOWQNSBQAQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO6/c1-27(38)42-33(25-31(39)16-9-4-2-3-6-13-28-14-7-5-8-15-28)21-20-29-23-30(26-37-22-12-19-35(37)40)36(41)34(24-29)43-32-17-10-11-18-32/h5,7-8,14-15,23-24,31-33,39,41H,2-4,6,9-13,16-22,25-26H2,1H3.
What are the key properties of [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate?
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate has a molecular weight of 593.81 g/mol, XLogP of 7.03, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate is sourced from PubChem (CID 163054103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).