[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate

C34H44N2O6 — CID 162793650

IUPAC[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
SMILESCOc1cc(CCC(CC(CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(Cc2ccnc(N)c2)c1O
InChIInChI=1S/C34H44N2O6/c1-24(37)41-30(14-10-5-4-7-11-26-12-8-6-9-13-26)23-31(42-25(2)38)16-15-27-19-29(34(39)32(21-27)40-3)20-28-17-18-36-33(35)22-28/h6,8-9,12-13,17-19,21-22,30-31,39H,4-5,7,10-11,14-16,20,23H2,1-3H3,(H2,35,36)
InChIKeyFEDPCMSKICJWPE-UHFFFAOYSA-N
MW576.73 g/mol
LogP6.35
Rot. Bonds17

About [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate

[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate (PubChem CID 162793650) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
PubChem CID162793650
Molecular FormulaC34H44N2O6
Molecular Weight576.73 g/mol
Exact Mass576.32
IUPAC Name[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
SMILESCOc1cc(CCC(CC(CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(Cc2ccnc(N)c2)c1O
InChIInChI=1S/C34H44N2O6/c1-24(37)41-30(14-10-5-4-7-11-26-12-8-6-9-13-26)23-31(42-25(2)38)16-15-27-19-29(34(39)32(21-27)40-3)20-28-17-18-36-33(35)22-28/h6,8-9,12-13,17-19,21-22,30-31,39H,4-5,7,10-11,14-16,20,23H2,1-3H3,(H2,35,36)
InChIKeyFEDPCMSKICJWPE-UHFFFAOYSA-N
XLogP6.35
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 56.35
H-Bond Donors ≤ 52
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)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 163161452
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
CID 163134408
[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
CID 162806975
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794005
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The IUPAC name of [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate (CID 162793650) is [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate is COc1cc(CCC(CC(CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(Cc2ccnc(N)c2)c1O.
What is the InChIKey of [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The InChIKey is FEDPCMSKICJWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-24(37)41-30(14-10-5-4-7-11-26-12-8-6-9-13-26)23-31(42-25(2)38)16-15-27-19-29(34(39)32(21-27)40-3)20-28-17-18-36-33(35)22-28/h6,8-9,12-13,17-19,21-22,30-31,39H,4-5,7,10-11,14-16,20,23H2,1-3H3,(H2,35,36).
What are the key properties of [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate has a molecular weight of 576.73 g/mol, XLogP of 6.35, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate is sourced from PubChem (CID 162793650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).