[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate

C26H44N2O6 — CID 162900037

IUPAC[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCCCCNC[C@H](C)O
InChIInChI=1S/C26H44N2O6/c1-19(29)18-28-13-5-3-4-6-22(31)17-24(33-20(2)30)9-7-21-8-10-25(32)26(16-21)34-23-11-14-27-15-12-23/h8,10,16,19,22-24,27-29,31-32H,3-7,9,11-15,17-18H2,1-2H3/t19-,22-,24+/m0/s1
InChIKeySMLNWPORSUWYSR-NGYIFUPDSA-N
MW480.65 g/mol
LogP2.67
Rot. Bonds16

About [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate

[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate (PubChem CID 162900037) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
PubChem CID162900037
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Name[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
SMILESCC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCCCCNC[C@H](C)O
InChIInChI=1S/C26H44N2O6/c1-19(29)18-28-13-5-3-4-6-22(31)17-24(33-20(2)30)9-7-21-8-10-25(32)26(16-21)34-23-11-14-27-15-12-23/h8,10,16,19,22-24,27-29,31-32H,3-7,9,11-15,17-18H2,1-2H3/t19-,22-,24+/m0/s1
InChIKeySMLNWPORSUWYSR-NGYIFUPDSA-N
XLogP2.67
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(1R,3R)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)-1-[(1R,3R,4R)-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]cyclohexyl]pentan-3-yl] acetate
CID 162825867
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(1R,3R)-1-[(2S,4aR,8S,8aS)-8-[(N'-methylcarbamimidoyl)amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 163045088
[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 162836609
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(1S,2S,6R,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162938886
[(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-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
CID 163102724

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate (CID 162900037) is [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate is CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCCCCNC[C@H](C)O.
What is the InChIKey of [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate?
The InChIKey is SMLNWPORSUWYSR-NGYIFUPDSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-19(29)18-28-13-5-3-4-6-22(31)17-24(33-20(2)30)9-7-21-8-10-25(32)26(16-21)34-23-11-14-27-15-12-23/h8,10,16,19,22-24,27-29,31-32H,3-7,9,11-15,17-18H2,1-2H3/t19-,22-,24+/m0/s1.
What are the key properties of [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate?
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate has a molecular weight of 480.65 g/mol, XLogP of 2.67, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate is sourced from PubChem (CID 162900037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).