(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

C46H80O25 — CID 130186738

IUPAC(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](COC[C@@H]2C(C(=O)O)O[C@@H](COCC3[C@@H](COC[C@H]4C(O)[C@H](CC)OC(CO)[C@H]4COC[C@@H]4OC(CO)[C@@H](COC)[C@@H](O)C4O)OC(COC(C)=O)[C@@H](O)[C@H]3O)C(O)[C@@H]2O)C(O)[C@H](O)[C@@H]1C
InChIInChI=1S/C46H80O25/c1-6-27-20(3)36(50)41(55)32(67-27)16-65-14-26-40(54)43(57)34(71-45(26)46(59)60)18-64-13-25-31(70-35(19-66-21(4)49)44(58)39(25)53)15-63-12-23-22(29(8-47)68-28(7-2)37(23)51)11-62-17-33-42(56)38(52)24(10-61-5)30(9-48)69-33/h20,22-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t20-,22+,23-,24-,25?,26+,27?,28+,29?,30?,31-,32+,33+,34+,35?,36-,37?,38-,39+,40-,41?,42?,43?,44-,45?/m1/s1
InChIKeyYAMGQTDESSOWEQ-ZXNYGKLRSA-N
MW1033.12 g/mol
LogP-5.05
Rot. Bonds25

About (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid

(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 130186738) has the molecular formula C46H80O25 and a molecular weight of 1033.12 g/mol. Its IUPAC name is (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID130186738
Molecular FormulaC46H80O25
Molecular Weight1033.12 g/mol
Exact Mass1032.50
IUPAC Name(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC1O[C@@H](COC[C@@H]2C(C(=O)O)O[C@@H](COCC3[C@@H](COC[C@H]4C(O)[C@H](CC)OC(CO)[C@H]4COC[C@@H]4OC(CO)[C@@H](COC)[C@@H](O)C4O)OC(COC(C)=O)[C@@H](O)[C@H]3O)C(O)[C@@H]2O)C(O)[C@H](O)[C@@H]1C
InChIInChI=1S/C46H80O25/c1-6-27-20(3)36(50)41(55)32(67-27)16-65-14-26-40(54)43(57)34(71-45(26)46(59)60)18-64-13-25-31(70-35(19-66-21(4)49)44(58)39(25)53)15-63-12-23-22(29(8-47)68-28(7-2)37(23)51)11-62-17-33-42(56)38(52)24(10-61-5)30(9-48)69-33/h20,22-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t20-,22+,23-,24-,25?,26+,27?,28+,29?,30?,31-,32+,33+,34+,35?,36-,37?,38-,39+,40-,41?,42?,43?,44-,45?/m1/s1
InChIKeyYAMGQTDESSOWEQ-ZXNYGKLRSA-N
XLogP-5.05
TPSA378.43 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.12
LogP ≤ 5-5.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 130186738) is (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CCC1O[C@@H](COC[C@@H]2C(C(=O)O)O[C@@H](COCC3[C@@H](COC[C@H]4C(O)[C@H](CC)OC(CO)[C@H]4COC[C@@H]4OC(CO)[C@@H](COC)[C@@H](O)C4O)OC(COC(C)=O)[C@@H](O)[C@H]3O)C(O)[C@@H]2O)C(O)[C@H](O)[C@@H]1C.
What is the InChIKey of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is YAMGQTDESSOWEQ-ZXNYGKLRSA-N. The full InChI is InChI=1S/C46H80O25/c1-6-27-20(3)36(50)41(55)32(67-27)16-65-14-26-40(54)43(57)34(71-45(26)46(59)60)18-64-13-25-31(70-35(19-66-21(4)49)44(58)39(25)53)15-63-12-23-22(29(8-47)68-28(7-2)37(23)51)11-62-17-33-42(56)38(52)24(10-61-5)30(9-48)69-33/h20,22-45,47-48,50-58H,6-19H2,1-5H3,(H,59,60)/t20-,22+,23-,24-,25?,26+,27?,28+,29?,30?,31-,32+,33+,34+,35?,36-,37?,38-,39+,40-,41?,42?,43?,44-,45?/m1/s1.
What are the key properties of (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1033.12 g/mol, XLogP of -5.05, 25 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130186738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).