[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate

C53H65IO23 — CID 134885364

IUPAC[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate
SMILESC#C[C@H]1O[C@H](O)C(C#CC#C[C@H]2O[C@H](COCOC)C(C#CC#CC3O[C@H](CO)[C@@H](C#CC#CC4O[C@H](OCOC)[C@@H](C#CI)[C@H](OCOC)[C@H]4OCOC)[C@H](OC(C)=O)[C@H]3O)[C@H](COCOC)[C@H]2OCOC)[C@H](O)[C@H]1O
InChIInChI=1S/C53H65IO23/c1-9-39-46(58)45(57)36(52(60)76-39)18-12-15-20-41-48(69-29-63-5)38(25-67-27-61-3)34(44(75-41)26-68-28-62-4)16-10-13-19-40-47(59)49(73-33(2)56)35(43(24-55)74-40)17-11-14-21-42-51(71-31-65-7)50(70-30-64-6)37(22-23-54)53(77-42)72-32-66-8/h1,34-53,55,57-60H,24-32H2,2-8H3/t34?,35-,36?,37+,38+,39-,40?,41-,42?,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+/m1/s1
InChIKeyIZJWVPAITBEMCZ-ZFJPFTPQSA-N
MW1196.98 g/mol
LogP-2.07
Rot. Bonds22

About [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate

[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate (PubChem CID 134885364) has the molecular formula C53H65IO23 and a molecular weight of 1196.98 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate
PubChem CID134885364
Molecular FormulaC53H65IO23
Molecular Weight1196.98 g/mol
Exact Mass1196.30
IUPAC Name[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate
SMILESC#C[C@H]1O[C@H](O)C(C#CC#C[C@H]2O[C@H](COCOC)C(C#CC#CC3O[C@H](CO)[C@@H](C#CC#CC4O[C@H](OCOC)[C@@H](C#CI)[C@H](OCOC)[C@H]4OCOC)[C@H](OC(C)=O)[C@H]3O)[C@H](COCOC)[C@H]2OCOC)[C@H](O)[C@H]1O
InChIInChI=1S/C53H65IO23/c1-9-39-46(58)45(57)36(52(60)76-39)18-12-15-20-41-48(69-29-63-5)38(25-67-27-61-3)34(44(75-41)26-68-28-62-4)16-10-13-19-40-47(59)49(73-33(2)56)35(43(24-55)74-40)17-11-14-21-42-51(71-31-65-7)50(70-30-64-6)37(22-23-54)53(77-42)72-32-66-8/h1,34-53,55,57-60H,24-32H2,2-8H3/t34?,35-,36?,37+,38+,39-,40?,41-,42?,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+/m1/s1
InChIKeyIZJWVPAITBEMCZ-ZFJPFTPQSA-N
XLogP-2.07
TPSA275.13 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.98
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate 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

2-[(2S,3R,4S,5R,6R)-6-[4-[(2R,3R,4S,5R,6S)-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)-5-(2-trimethylgermylethynyl)oxan-2-yl]buta-1,3-diynyl]-4,5-bis(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]ethynyl-trimethylgermane
CID 23257288
(2R,3S,4R,5S,6R)-2-ethynyl-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]buta-1,3-diynyl]oxane-3,4,5-triol;methane;hydroiodide
CID 161280575
(2S,3S,4S,5S,6S)-2,5-diethynyl-6-(hydroxymethyl)oxane-3,4-diol
CID 131002864
[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
CID 162172860
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2R,4S,5S)-4,5-dihydroxy-2-[[(3S,4S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 156595905
[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 167048963
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate (CID 134885364) is [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate is C#C[C@H]1O[C@H](O)C(C#CC#C[C@H]2O[C@H](COCOC)C(C#CC#CC3O[C@H](CO)[C@@H](C#CC#CC4O[C@H](OCOC)[C@@H](C#CI)[C@H](OCOC)[C@H]4OCOC)[C@H](OC(C)=O)[C@H]3O)[C@H](COCOC)[C@H]2OCOC)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate?
The InChIKey is IZJWVPAITBEMCZ-ZFJPFTPQSA-N. The full InChI is InChI=1S/C53H65IO23/c1-9-39-46(58)45(57)36(52(60)76-39)18-12-15-20-41-48(69-29-63-5)38(25-67-27-61-3)34(44(75-41)26-68-28-62-4)16-10-13-19-40-47(59)49(73-33(2)56)35(43(24-55)74-40)17-11-14-21-42-51(71-31-65-7)50(70-30-64-6)37(22-23-54)53(77-42)72-32-66-8/h1,34-53,55,57-60H,24-32H2,2-8H3/t34?,35-,36?,37+,38+,39-,40?,41-,42?,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate?
[(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate has a molecular weight of 1196.98 g/mol, XLogP of -2.07, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-2-[4-[(2S,4R,5R,6R)-6-[4-[(2S,4S,5R,6R)-6-ethynyl-2,4,5-trihydroxyoxan-3-yl]buta-1,3-diynyl]-5-(methoxymethoxy)-2,4-bis(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3-hydroxy-6-(hydroxymethyl)-5-[4-[(3R,4S,5S,6R)-5-(2-iodoethynyl)-3,4,6-tris(methoxymethoxy)oxan-2-yl]buta-1,3-diynyl]oxan-4-yl] acetate is sourced from PubChem (CID 134885364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).