[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C114H98O30S — CID 71713099

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](Sc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H](O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C114H98O30S/c115-89-94(127-67-73-42-16-2-17-43-73)90(126-66-72-40-14-1-15-41-72)85(132-111(89)129-71-88-93(138-104(119)77-50-24-6-25-51-77)97(141-107(122)80-56-30-9-31-57-80)100(144-110(125)83-62-36-12-37-63-83)114(135-88)145-84-64-38-13-39-65-84)69-130-112-99(143-109(124)82-60-34-11-35-61-82)96(140-106(121)79-54-28-8-29-55-79)92(137-103(118)76-48-22-5-23-49-76)87(134-112)70-131-113-98(142-108(123)81-58-32-10-33-59-81)95(139-105(120)78-52-26-7-27-53-78)91(136-102(117)75-46-20-4-21-47-75)86(133-113)68-128-101(116)74-44-18-3-19-45-74/h1-65,85-100,111-115H,66-71H2/t85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,111+,112+,113+,114-/m1/s1
InChIKeyQNLZXNNSJHLLEA-HHYBFAKUSA-N
MW1980.07 g/mol
LogP16.15
Rot. Bonds38

About [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 71713099) has the molecular formula C114H98O30S and a molecular weight of 1980.07 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
PubChem CID71713099
Molecular FormulaC114H98O30S
Molecular Weight1980.07 g/mol
Exact Mass1978.59
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](Sc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H](O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C114H98O30S/c115-89-94(127-67-73-42-16-2-17-43-73)90(126-66-72-40-14-1-15-41-72)85(132-111(89)129-71-88-93(138-104(119)77-50-24-6-25-51-77)97(141-107(122)80-56-30-9-31-57-80)100(144-110(125)83-62-36-12-37-63-83)114(135-88)145-84-64-38-13-39-65-84)69-130-112-99(143-109(124)82-60-34-11-35-61-82)96(140-106(121)79-54-28-8-29-55-79)92(137-103(118)76-48-22-5-23-49-76)87(134-112)70-131-113-98(142-108(123)81-58-32-10-33-59-81)95(139-105(120)78-52-26-7-27-53-78)91(136-102(117)75-46-20-4-21-47-75)86(133-113)68-128-101(116)74-44-18-3-19-45-74/h1-65,85-100,111-115H,66-71H2/t85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,111+,112+,113+,114-/m1/s1
InChIKeyQNLZXNNSJHLLEA-HHYBFAKUSA-N
XLogP16.15
TPSA366.30 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.07
LogP ≤ 516.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl 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

[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71490751
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102232517
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101094053
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102497407

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 71713099) is [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](Sc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)[C@@H](O)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The InChIKey is QNLZXNNSJHLLEA-HHYBFAKUSA-N. The full InChI is InChI=1S/C114H98O30S/c115-89-94(127-67-73-42-16-2-17-43-73)90(126-66-72-40-14-1-15-41-72)85(132-111(89)129-71-88-93(138-104(119)77-50-24-6-25-51-77)97(141-107(122)80-56-30-9-31-57-80)100(144-110(125)83-62-36-12-37-63-83)114(135-88)145-84-64-38-13-39-65-84)69-130-112-99(143-109(124)82-60-34-11-35-61-82)96(140-106(121)79-54-28-8-29-55-79)92(137-103(118)76-48-22-5-23-49-76)87(134-112)70-131-113-98(142-108(123)81-58-32-10-33-59-81)95(139-105(120)78-52-26-7-27-53-78)91(136-102(117)75-46-20-4-21-47-75)86(133-113)68-128-101(116)74-44-18-3-19-45-74/h1-65,85-100,111-115H,66-71H2/t85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,111+,112+,113+,114-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1980.07 g/mol, XLogP of 16.15, 38 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 71713099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).