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

C40H44O10 — CID 163031509

IUPAC5-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
SMILESCc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1
InChIInChI=1S/C40H44O10/c1-23-20-27-21-28(38(46)47)22-30(49-39-36(45)34(43)35(44)37(50-39)40(48)18-8-3-9-19-40)32(27)33(42)31(23)29(41)17-16-26-13-7-6-12-25(26)15-14-24-10-4-2-5-11-24/h2,4-7,10-13,20-22,34-37,39,42-45,48H,3,8-9,14-19H2,1H3,(H,46,47)/t34-,35-,36+,37-,39+/m0/s1
InChIKeyAOYWETSWDSKOJZ-HAHISVAYSA-N
MW684.78 g/mol
LogP5.03
Rot. Bonds11

About 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

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 (PubChem CID 163031509) has the molecular formula C40H44O10 and a molecular weight of 684.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163031509
Molecular FormulaC40H44O10
Molecular Weight684.78 g/mol
Exact Mass684.29
IUPAC Name5-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
SMILESCc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[C@@H](O)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1CCc1ccccc1
InChIInChI=1S/C40H44O10/c1-23-20-27-21-28(38(46)47)22-30(49-39-36(45)34(43)35(44)37(50-39)40(48)18-8-3-9-19-40)32(27)33(42)31(23)29(41)17-16-26-13-7-6-12-25(26)15-14-24-10-4-2-5-11-24/h2,4-7,10-13,20-22,34-37,39,42-45,48H,3,8-9,14-19H2,1H3,(H,46,47)/t34-,35-,36+,37-,39+/m0/s1
InChIKeyAOYWETSWDSKOJZ-HAHISVAYSA-N
XLogP5.03
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-hydroxy-4-(2-phenylethyl)-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099330
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-[3,4,5-trihydroxy-6-(4-hydroxypiperidin-4-yl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 162987996
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
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
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
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
1-[8-[6-(3-ethyl-5-hydroxy-1,4-dihydroindol-5-yl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 163055546

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,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)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,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid (CID 163031509) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](C4(O)CCCCC4)[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,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is AOYWETSWDSKOJZ-HAHISVAYSA-N. The full InChI is InChI=1S/C40H44O10/c1-23-20-27-21-28(38(46)47)22-30(49-39-36(45)34(43)35(44)37(50-39)40(48)18-8-3-9-19-40)32(27)33(42)31(23)29(41)17-16-26-13-7-6-12-25(26)15-14-24-10-4-2-5-11-24/h2,4-7,10-13,20-22,34-37,39,42-45,48H,3,8-9,14-19H2,1H3,(H,46,47)/t34-,35-,36+,37-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 684.78 g/mol, XLogP of 5.03, 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,6S)-3,4,5-trihydroxy-6-(1-hydroxycyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 163031509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).