[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate

C28H38N2O7 — CID 162806975

IUPAC[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C28H38N2O7/c1-17(31)36-22(15-23(37-18(2)32)12-21-6-4-5-7-25(21)33)9-8-19-13-27(35-3)26(34)16-24(19)20-10-11-30-28(29)14-20/h10-11,13-14,16,21-23,25,33-34H,4-9,12,15H2,1-3H3,(H2,29,30)/t21-,22-,23+,25+/m1/s1
InChIKeyBEANPTUMKCOASF-AHCIIZGASA-N
MW514.62 g/mol
LogP4.17
Rot. Bonds11

About [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate

[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate (PubChem CID 162806975) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
PubChem CID162806975
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C28H38N2O7/c1-17(31)36-22(15-23(37-18(2)32)12-21-6-4-5-7-25(21)33)9-8-19-13-27(35-3)26(34)16-24(19)20-10-11-30-28(29)14-20/h10-11,13-14,16,21-23,25,33-34H,4-9,12,15H2,1-3H3,(H2,29,30)/t21-,22-,23+,25+/m1/s1
InChIKeyBEANPTUMKCOASF-AHCIIZGASA-N
XLogP4.17
TPSA141.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-(2-hydroxycyclohexyl)hexan-3-yl] acetate
CID 162806974
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
CID 162793654
[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 162794864
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
CID 162791990
[(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
[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163128756
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[3-acetyloxy-1-[3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-5-methoxyphenyl]-11-phenylundecan-5-yl] acetate
CID 162793650
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
CID 163117298
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate?
The IUPAC name of [(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) is [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate is COc1cc(CC[C@H](C[C@H](C[C@H]2CCCC[C@@H]2O)OC(C)=O)OC(C)=O)c(-c2ccnc(N)c2)cc1O.
What is the InChIKey of [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate?
The InChIKey is BEANPTUMKCOASF-AHCIIZGASA-N. The full InChI is InChI=1S/C28H38N2O7/c1-17(31)36-22(15-23(37-18(2)32)12-21-6-4-5-7-25(21)33)9-8-19-13-27(35-3)26(34)16-24(19)20-10-11-30-28(29)14-20/h10-11,13-14,16,21-23,25,33-34H,4-9,12,15H2,1-3H3,(H2,29,30)/t21-,22-,23+,25+/m1/s1.
What are the key properties of [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate?
[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate has a molecular weight of 514.62 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate is sourced from PubChem (CID 162806975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).