4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid

C37H47NO14 — CID 162902305

IUPAC4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H47NO14/c1-19(2)11-12-20(3)38-24-17-26(25(47-4)15-22(24)35(44)45)51-37-33(43)32(42)30(40)28(52-37)18-50-36(46)23-16-27(48-5)31(41)34(29(23)39)49-14-13-21-9-7-6-8-10-21/h6-10,15-17,19-20,28,30,32-33,37-43H,11-14,18H2,1-5H3,(H,44,45)/t20-,28-,30-,32+,33-,37-/m1/s1
InChIKeyGXJLHNIIAHSUBE-FYWGTBEISA-N
MW729.78 g/mol
LogP3.71
Rot. Bonds17

About 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid

4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid (PubChem CID 162902305) has the molecular formula C37H47NO14 and a molecular weight of 729.78 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
PubChem CID162902305
Molecular FormulaC37H47NO14
Molecular Weight729.78 g/mol
Exact Mass729.30
IUPAC Name4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H47NO14/c1-19(2)11-12-20(3)38-24-17-26(25(47-4)15-22(24)35(44)45)51-37-33(43)32(42)30(40)28(52-37)18-50-36(46)23-16-27(48-5)31(41)34(29(23)39)49-14-13-21-9-7-6-8-10-21/h6-10,15-17,19-20,28,30,32-33,37-43H,11-14,18H2,1-5H3,(H,44,45)/t20-,28-,30-,32+,33-,37-/m1/s1
InChIKeyGXJLHNIIAHSUBE-FYWGTBEISA-N
XLogP3.71
TPSA222.93 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.78
LogP ≤ 53.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
CID 163100643
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(ethylamino)benzoic acid
CID 163086324
4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 163095099
5-[[[amino-(4-hydroxybutylamino)methylidene]amino]methoxy]-4-[(2R,3R,4S,5S,6S)-6-[(S)-[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R)-1-hydroxypropan-2-yl]amino]benzoic acid
CID 162966168
4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163062688
2-(ethylamino)-4-[(2S,3R,4S,5S,6S)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 162839251
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 162838771
2-(ethylamino)-4-[(2S,3R,4S,5S,6R)-6-[(S)-[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163087982
2-(ethylamino)-5-[[(N'-methylcarbamimidoyl)amino]methoxy]-4-[3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162871715
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid (CID 162902305) is 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid is COc1cc(C(=O)O)c(N[C@H](C)CCC(C)C)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?
The InChIKey is GXJLHNIIAHSUBE-FYWGTBEISA-N. The full InChI is InChI=1S/C37H47NO14/c1-19(2)11-12-20(3)38-24-17-26(25(47-4)15-22(24)35(44)45)51-37-33(43)32(42)30(40)28(52-37)18-50-36(46)23-16-27(48-5)31(41)34(29(23)39)49-14-13-21-9-7-6-8-10-21/h6-10,15-17,19-20,28,30,32-33,37-43H,11-14,18H2,1-5H3,(H,44,45)/t20-,28-,30-,32+,33-,37-/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid?
4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid has a molecular weight of 729.78 g/mol, XLogP of 3.71, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-6-[[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid is sourced from PubChem (CID 162902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).