5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid

C35H36O10 — CID 163080257

IUPAC5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1
InChIInChI=1S/C35H36O10/c1-19-15-23-16-24(34(42)43)17-26(44-35-33(41)32(40)30(38)27(18-36)45-35)29(23)31(39)28(19)25(37)14-13-22-10-6-5-9-21(22)12-11-20-7-3-2-4-8-20/h2-10,15-17,27,30,32-33,35-36,38-41H,11-14,18H2,1H3,(H,42,43)/t27-,30-,32+,33-,35-/m1/s1
InChIKeyARFHEPSANFRZME-YAVPQMRFSA-N
MW616.66 g/mol
LogP3.33
Rot. Bonds11

About 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid

5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 163080257) has the molecular formula C35H36O10 and a molecular weight of 616.66 g/mol. Its IUPAC name is 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
PubChem CID163080257
Molecular FormulaC35H36O10
Molecular Weight616.66 g/mol
Exact Mass616.23
IUPAC Name5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1
InChIInChI=1S/C35H36O10/c1-19-15-23-16-24(34(42)43)17-26(44-35-33(41)32(40)30(38)27(18-36)45-35)29(23)31(39)28(19)25(37)14-13-22-10-6-5-9-21(22)12-11-20-7-3-2-4-8-20/h2-10,15-17,27,30,32-33,35-36,38-41H,11-14,18H2,1H3,(H,42,43)/t27-,30-,32+,33-,35-/m1/s1
InChIKeyARFHEPSANFRZME-YAVPQMRFSA-N
XLogP3.33
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162839827
5-hydroxy-7-methyl-6-[3-[2-[(2R)-1-phenylbutan-2-yl]phenyl]propanoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 163097312
5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 163031509
6-[2-[(1R,4S)-4-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-5-hydroxy-7-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162956980
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
6-[2-[(1R,4S)-4-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-5-hydroxy-7-methyl-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162828051
4-[(2S,3R,4R,5R,6R)-5-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 162849654
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
4-[(1R,2'S,3'R,4'R,6'R,7S,10S,11S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)-10-methylspiro[6,14-dioxa-3,4-dithiabicyclo[9.4.0]pentadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 163036698
4-[(1R,2'R,3'R,4'R,6'R,7R,10R,14S,18S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)spiro[6,16-dioxa-3,4-dithiatricyclo[8.7.1.014,18]octadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 162841494
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 156602808

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid (CID 163080257) is 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid is Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1.
What is the InChIKey of 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is ARFHEPSANFRZME-YAVPQMRFSA-N. The full InChI is InChI=1S/C35H36O10/c1-19-15-23-16-24(34(42)43)17-26(44-35-33(41)32(40)30(38)27(18-36)45-35)29(23)31(39)28(19)25(37)14-13-22-10-6-5-9-21(22)12-11-20-7-3-2-4-8-20/h2-10,15-17,27,30,32-33,35-36,38-41H,11-14,18H2,1H3,(H,42,43)/t27-,30-,32+,33-,35-/m1/s1.
What are the key properties of 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?
5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 616.66 g/mol, XLogP of 3.33, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methyl-6-[3-[2-(2-phenylethyl)phenyl]propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 163080257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).