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

C42H74O23 — CID 59660330

IUPAC(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(C)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(C(=O)O)[C@@H](COC[C@@H]4OC(CO)[C@@H](O)[C@@H](CC)C4O)[C@@H](O)C3O)[C@@H](COC[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O
InChIInChI=1S/C42H74O23/c1-5-19-32(46)26(8-44)64-27(33(19)47)13-60-12-23-36(50)38(52)30(65-41(23)42(55)56)16-58-10-21-22(11-59-15-29-39(53)40(54)31(45)18(4)62-29)34(48)28(63-25(21)7-43)14-57-9-20-17(3)61-24(6-2)37(51)35(20)49/h17-41,43-54H,5-16H2,1-4H3,(H,55,56)/t17?,18?,19-,20+,21+,22-,23+,24+,25?,26?,27+,28+,29+,30+,31-,32+,33?,34?,35+,36-,37?,38?,39?,40+,41?/m1/s1
InChIKeyRUYUROAFGPVATP-QTKDZEEUSA-N
MW947.03 g/mol
LogP-5.49
Rot. Bonds21

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

(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 59660330) has the molecular formula C42H74O23 and a molecular weight of 947.03 g/mol. Its IUPAC name is (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID59660330
Molecular FormulaC42H74O23
Molecular Weight947.03 g/mol
Exact Mass946.46
IUPAC Name(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC[C@@H]1OC(C)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(C(=O)O)[C@@H](COC[C@@H]4OC(CO)[C@@H](O)[C@@H](CC)C4O)[C@@H](O)C3O)[C@@H](COC[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O
InChIInChI=1S/C42H74O23/c1-5-19-32(46)26(8-44)64-27(33(19)47)13-60-12-23-36(50)38(52)30(65-41(23)42(55)56)16-58-10-21-22(11-59-15-29-39(53)40(54)31(45)18(4)62-29)34(48)28(63-25(21)7-43)14-57-9-20-17(3)61-24(6-2)37(51)35(20)49/h17-41,43-54H,5-16H2,1-4H3,(H,55,56)/t17?,18?,19-,20+,21+,22-,23+,24+,25?,26?,27+,28+,29+,30+,31-,32+,33?,34?,35+,36-,37?,38?,39?,40+,41?/m1/s1
InChIKeyRUYUROAFGPVATP-QTKDZEEUSA-N
XLogP-5.49
TPSA363.13 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.03
LogP ≤ 5-5.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 59660330) is (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is CC[C@@H]1OC(C)[C@H](COC[C@@H]2OC(CO)[C@@H](COC[C@@H]3OC(C(=O)O)[C@@H](COC[C@@H]4OC(CO)[C@@H](O)[C@@H](CC)C4O)[C@@H](O)C3O)[C@@H](COC[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)C2O)[C@H](O)C1O.
What is the InChIKey of (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is RUYUROAFGPVATP-QTKDZEEUSA-N. The full InChI is InChI=1S/C42H74O23/c1-5-19-32(46)26(8-44)64-27(33(19)47)13-60-12-23-36(50)38(52)30(65-41(23)42(55)56)16-58-10-21-22(11-59-15-29-39(53)40(54)31(45)18(4)62-29)34(48)28(63-25(21)7-43)14-57-9-20-17(3)61-24(6-2)37(51)35(20)49/h17-41,43-54H,5-16H2,1-4H3,(H,55,56)/t17?,18?,19-,20+,21+,22-,23+,24+,25?,26?,27+,28+,29+,30+,31-,32+,33?,34?,35+,36-,37?,38?,39?,40+,41?/m1/s1.
What are the key properties of (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 947.03 g/mol, XLogP of -5.49, 21 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59660330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).