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

C37H40O10 — CID 163097312

IUPAC5-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
SMILESCC[C@H](Cc1ccccc1)c1ccccc1CCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C37H40O10/c1-3-22(16-21-9-5-4-6-10-21)26-12-8-7-11-23(26)13-14-27(39)30-20(2)15-24-17-25(36(44)45)18-28(31(24)33(30)41)46-37-35(43)34(42)32(40)29(19-38)47-37/h4-12,15,17-18,22,29,32,34-35,37-38,40-43H,3,13-14,16,19H2,1-2H3,(H,44,45)/t22-,29-,32-,34+,35-,37+/m1/s1
InChIKeyURNKXRSKEBJORP-PZPMAQFMSA-N
MW644.72 g/mol
LogP4.28
Rot. Bonds12

About 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

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 (PubChem CID 163097312) has the molecular formula C37H40O10 and a molecular weight of 644.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163097312
Molecular FormulaC37H40O10
Molecular Weight644.72 g/mol
Exact Mass644.26
IUPAC Name5-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
SMILESCC[C@H](Cc1ccccc1)c1ccccc1CCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C37H40O10/c1-3-22(16-21-9-5-4-6-10-21)26-12-8-7-11-23(26)13-14-27(39)30-20(2)15-24-17-25(36(44)45)18-28(31(24)33(30)41)46-37-35(43)34(42)32(40)29(19-38)47-37/h4-12,15,17-18,22,29,32,34-35,37-38,40-43H,3,13-14,16,19H2,1-2H3,(H,44,45)/t22-,29-,32-,34+,35-,37+/m1/s1
InChIKeyURNKXRSKEBJORP-PZPMAQFMSA-N
XLogP4.28
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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
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
3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 156602808
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-[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
1-[6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 102031770
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Cc1ccccc1)c1ccccc1CCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of 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?
The InChIKey is URNKXRSKEBJORP-PZPMAQFMSA-N. The full InChI is InChI=1S/C37H40O10/c1-3-22(16-21-9-5-4-6-10-21)26-12-8-7-11-23(26)13-14-27(39)30-20(2)15-24-17-25(36(44)45)18-28(31(24)33(30)41)46-37-35(43)34(42)32(40)29(19-38)47-37/h4-12,15,17-18,22,29,32,34-35,37-38,40-43H,3,13-14,16,19H2,1-2H3,(H,44,45)/t22-,29-,32-,34+,35-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.72 g/mol, XLogP of 4.28, 12 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-[(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 is sourced from PubChem (CID 163097312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).