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

C38H64O24 — CID 154612296

IUPAC(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)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(COC(C)=O)[C@@H](O)[C@@H](OC)C4OC(=O)C(O)CO)[C@@H](O)C3O)[C@@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C38H64O24/c1-5-21-30(46)27(43)17(15(2)58-21)8-54-11-23-31(47)28(44)18(22(7-40)59-23)9-55-12-24-32(48)29(45)19(34(61-24)37(50)51)10-56-13-26-35(62-38(52)20(42)6-39)36(53-4)33(49)25(60-26)14-57-16(3)41/h15,17-36,39-40,42-49H,5-14H2,1-4H3,(H,50,51)/t15?,17-,18+,19-,20?,21-,22?,23-,24-,25?,26-,27-,28+,29+,30?,31?,32?,33+,34?,35?,36+/m0/s1
InChIKeyZMQNDVWUUOQAGT-UAOJPEKESA-N
MW904.91 g/mol
LogP-6.17
Rot. Bonds21

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

(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 154612296) has the molecular formula C38H64O24 and a molecular weight of 904.91 g/mol. Its IUPAC name is (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID154612296
Molecular FormulaC38H64O24
Molecular Weight904.91 g/mol
Exact Mass904.38
IUPAC Name(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)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(COC(C)=O)[C@@H](O)[C@@H](OC)C4OC(=O)C(O)CO)[C@@H](O)C3O)[C@@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C38H64O24/c1-5-21-30(46)27(43)17(15(2)58-21)8-54-11-23-31(47)28(44)18(22(7-40)59-23)9-55-12-24-32(48)29(45)19(34(61-24)37(50)51)10-56-13-26-35(62-38(52)20(42)6-39)36(53-4)33(49)25(60-26)14-57-16(3)41/h15,17-36,39-40,42-49H,5-14H2,1-4H3,(H,50,51)/t15?,17-,18+,19-,20?,21-,22?,23-,24-,25?,26-,27-,28+,29+,30?,31?,32?,33+,34?,35?,36+/m0/s1
InChIKeyZMQNDVWUUOQAGT-UAOJPEKESA-N
XLogP-6.17
TPSA366.04 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.91
LogP ≤ 5-6.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)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

Related Compounds

(3R,4S,6S)-3-[[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59859190
1-[(3S,4R,6S)-3-[[(2S,4R,5S)-3,4-dihydroxy-5-(methoxymethyl)-6-methyloxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4R,6S)-6-ethyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxan-2-yl]propan-2-one
CID 70791633
3-[[3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]methoxymethyl]-6-[[6-[[6-(2,2-dimethylpropyl)-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 130193522
(3S,5R,6S)-6-[[(2R,3S,6S)-2-carboxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-(methoxymethyl)oxane-2-carboxylic acid
CID 118296885
(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
6-[[3-acetamido-2-[2-[3-acetamido-2-(methoxymethyl)-6-methyl-5-oxooxan-4-yl]ethoxymethyl]-5-[[5-ethyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-methyloxan-4-yl]oxymethyl]-3-[(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 89296914
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 59064316
(3R,4R,6R)-3-[[(2R,4R,5R)-3,4-dihydroxy-6-methoxycarbonyl-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[[(3R,4R,6R)-4,5-dihydroxy-2-methoxycarbonyl-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 155629886

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid (CID 154612296) is (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)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(COC(C)=O)[C@@H](O)[C@@H](OC)C4OC(=O)C(O)CO)[C@@H](O)C3O)[C@@H](O)C2O)[C@H](O)C1O.
What is the InChIKey of (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ZMQNDVWUUOQAGT-UAOJPEKESA-N. The full InChI is InChI=1S/C38H64O24/c1-5-21-30(46)27(43)17(15(2)58-21)8-54-11-23-31(47)28(44)18(22(7-40)59-23)9-55-12-24-32(48)29(45)19(34(61-24)37(50)51)10-56-13-26-35(62-38(52)20(42)6-39)36(53-4)33(49)25(60-26)14-57-16(3)41/h15,17-36,39-40,42-49H,5-14H2,1-4H3,(H,50,51)/t15?,17-,18+,19-,20?,21-,22?,23-,24-,25?,26-,27-,28+,29+,30?,31?,32?,33+,34?,35?,36+/m0/s1.
What are the key properties of (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid?
(3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 904.91 g/mol, XLogP of -6.17, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-3-[[(2S,4R,5R)-6-(acetyloxymethyl)-3-(2,3-dihydroxypropanoyloxy)-5-hydroxy-4-methoxyoxan-2-yl]methoxymethyl]-6-[[(3S,4R,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154612296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).