[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate

C34H46N2O6 — CID 163161452

IUPAC[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@H](CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(CC2=CCNC(N)=C2)c1O
InChIInChI=1S/C34H46N2O6/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/h6,8-9,12-13,17,19,21-22,30-31,36,39H,4-5,7,10-11,14-16,18,20,23,35H2,1-3H3/t30-,31+/m0/s1
InChIKeyRDXHCDJTMPUMHJ-IOWSJCHKSA-N
MW578.75 g/mol
LogP5.65
Rot. Bonds17

About [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate

[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate (PubChem CID 163161452) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
PubChem CID163161452
Molecular FormulaC34H46N2O6
Molecular Weight578.75 g/mol
Exact Mass578.34
IUPAC Name[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@H](CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(CC2=CCNC(N)=C2)c1O
InChIInChI=1S/C34H46N2O6/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/h6,8-9,12-13,17,19,21-22,30-31,36,39H,4-5,7,10-11,14-16,18,20,23,35H2,1-3H3/t30-,31+/m0/s1
InChIKeyRDXHCDJTMPUMHJ-IOWSJCHKSA-N
XLogP5.65
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate with MolForge

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Related Compounds

[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
[3-acetyloxy-1-[4-hydroxy-3-methoxy-5-[[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]methyl]phenyl]decan-5-yl] acetate
CID 163151908
[(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
[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
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The IUPAC name of [(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) is [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate.
What is the SMILES notation for [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The canonical SMILES for [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate is COc1cc(CC[C@H](C[C@H](CCCCCCc2ccccc2)OC(C)=O)OC(C)=O)cc(CC2=CCNC(N)=C2)c1O.
What is the InChIKey of [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
The InChIKey is RDXHCDJTMPUMHJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H46N2O6/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/h6,8-9,12-13,17,19,21-22,30-31,36,39H,4-5,7,10-11,14-16,18,20,23,35H2,1-3H3/t30-,31+/m0/s1.
What are the key properties of [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate?
[(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate has a molecular weight of 578.75 g/mol, XLogP of 5.65, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-acetyloxy-1-[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate is sourced from PubChem (CID 163161452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).