[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate

C64H64O18 — CID 126705406

IUPAC[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
SMILESCC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C64H64O18/c1-5-47-38(2)51(78-57(66)42-26-14-7-15-27-42)54(81-60(69)45-32-20-10-21-33-45)63(75-47)73-37-49-40(4)52(79-58(67)43-28-16-8-17-29-43)55(82-61(70)46-34-22-11-23-35-46)64(76-49)72-36-48-39(3)50(77-56(65)41-24-12-6-13-25-41)53(62(71)74-48)80-59(68)44-30-18-9-19-31-44/h6-35,38-40,47-55,62-64,71H,5,36-37H2,1-4H3/t38-,39-,40-,47-,48-,49-,50+,51+,52+,53-,54-,55-,62?,63-,64-/m1/s1
InChIKeyCPSAPRJPUNLUJE-RRAYTIDPSA-N
MW1121.20 g/mol
LogP8.86
Rot. Bonds19

About [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate

[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate (PubChem CID 126705406) has the molecular formula C64H64O18 and a molecular weight of 1121.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
PubChem CID126705406
Molecular FormulaC64H64O18
Molecular Weight1121.20 g/mol
Exact Mass1120.41
IUPAC Name[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate
SMILESCC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C64H64O18/c1-5-47-38(2)51(78-57(66)42-26-14-7-15-27-42)54(81-60(69)45-32-20-10-21-33-45)63(75-47)73-37-49-40(4)52(79-58(67)43-28-16-8-17-29-43)55(82-61(70)46-34-22-11-23-35-46)64(76-49)72-36-48-39(3)50(77-56(65)41-24-12-6-13-25-41)53(62(71)74-48)80-59(68)44-30-18-9-19-31-44/h6-35,38-40,47-55,62-64,71H,5,36-37H2,1-4H3/t38-,39-,40-,47-,48-,49-,50+,51+,52+,53-,54-,55-,62?,63-,64-/m1/s1
InChIKeyCPSAPRJPUNLUJE-RRAYTIDPSA-N
XLogP8.86
TPSA224.18 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.20
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate 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

[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 126708393
[4,5-dibenzoyloxy-6-(2-butoxyethoxy)-3-methyloxan-2-yl]methyl benzoate
CID 165087566
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066
[(2R,3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-2-[[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126705364
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
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CID 69423691

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate (CID 126705406) is [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate is CC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3OC(O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate?
The InChIKey is CPSAPRJPUNLUJE-RRAYTIDPSA-N. The full InChI is InChI=1S/C64H64O18/c1-5-47-38(2)51(78-57(66)42-26-14-7-15-27-42)54(81-60(69)45-32-20-10-21-33-45)63(75-47)73-37-49-40(4)52(79-58(67)43-28-16-8-17-29-43)55(82-61(70)46-34-22-11-23-35-46)64(76-49)72-36-48-39(3)50(77-56(65)41-24-12-6-13-25-41)53(62(71)74-48)80-59(68)44-30-18-9-19-31-44/h6-35,38-40,47-55,62-64,71H,5,36-37H2,1-4H3/t38-,39-,40-,47-,48-,49-,50+,51+,52+,53-,54-,55-,62?,63-,64-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate?
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate has a molecular weight of 1121.20 g/mol, XLogP of 8.86, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-benzoyloxy-2-[[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-3-methyloxan-2-yl]methoxy]-3-methyloxan-2-yl]methoxy]-6-ethyl-5-methyloxan-4-yl] benzoate is sourced from PubChem (CID 126705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).