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

C42H46O10 — CID 162828051

IUPAC6-[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
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)C[C@H]1CC[C@@H](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C42H46O10/c1-23-18-27-20-28(40(48)49)22-32(51-41-38(47)36(45)37(46)39(52-41)42(50)16-8-3-9-17-42)34(27)35(44)33(23)31(43)21-26-15-14-25(19-24-10-4-2-5-11-24)29-12-6-7-13-30(26)29/h2,4-7,10-13,18,20,22,25-26,36-39,41,44-47,50H,3,8-9,14-17,19,21H2,1H3,(H,48,49)/t25-,26+,36-,37-,38+,39-,41-/m0/s1
InChIKeyLAKJDMPSNOPDGV-JXDOZGIASA-N
MW710.82 g/mol
LogP5.91
Rot. Bonds9

About 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

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 (PubChem CID 162828051) has the molecular formula C42H46O10 and a molecular weight of 710.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162828051
Molecular FormulaC42H46O10
Molecular Weight710.82 g/mol
Exact Mass710.31
IUPAC Name6-[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
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)C[C@H]1CC[C@@H](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C42H46O10/c1-23-18-27-20-28(40(48)49)22-32(51-41-38(47)36(45)37(46)39(52-41)42(50)16-8-3-9-17-42)34(27)35(44)33(23)31(43)21-26-15-14-25(19-24-10-4-2-5-11-24)29-12-6-7-13-30(26)29/h2,4-7,10-13,18,20,22,25-26,36-39,41,44-47,50H,3,8-9,14-17,19,21H2,1H3,(H,48,49)/t25-,26+,36-,37-,38+,39-,41-/m0/s1
InChIKeyLAKJDMPSNOPDGV-JXDOZGIASA-N
XLogP5.91
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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
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
6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162841670
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
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-[(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-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 162825360
6-acetyl-5-hydroxy-7-methyl-4-[[(1R,2S,6R,8R,11R,12S,13R,15S)-2,11,12,13-tetrahydroxy-14-oxatetracyclo[9.2.2.02,6.08,13]pentadec-9-en-15-yl]oxy]naphthalene-2-carboxylic acid
CID 162829653
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C[C@H]1CC[C@@H](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is LAKJDMPSNOPDGV-JXDOZGIASA-N. The full InChI is InChI=1S/C42H46O10/c1-23-18-27-20-28(40(48)49)22-32(51-41-38(47)36(45)37(46)39(52-41)42(50)16-8-3-9-17-42)34(27)35(44)33(23)31(43)21-26-15-14-25(19-24-10-4-2-5-11-24)29-12-6-7-13-30(26)29/h2,4-7,10-13,18,20,22,25-26,36-39,41,44-47,50H,3,8-9,14-17,19,21H2,1H3,(H,48,49)/t25-,26+,36-,37-,38+,39-,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 710.82 g/mol, XLogP of 5.91, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162828051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).