[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate

C103H96O26S — CID 45273870

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O[C@H](CSc3ccccc3)c3ccccc3)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C103H96O26S/c1-65(104)120-90-87(112-56-68-32-12-4-13-33-68)83(124-100(93(90)121-66(2)105)116-59-71-54-52-70(53-55-71)58-114-96(107)73-38-18-7-19-39-73)62-117-101-94(122-67(3)106)91(88(113-57-69-34-14-5-15-35-69)84(125-101)63-119-103(111)118-60-82-80-50-30-28-48-78(80)79-49-29-31-51-81(79)82)129-102-95(123-86(72-36-16-6-17-37-72)64-130-77-46-26-11-27-47-77)92(128-99(110)76-44-24-10-25-45-76)89(127-98(109)75-42-22-9-23-43-75)85(126-102)61-115-97(108)74-40-20-8-21-41-74/h4-55,82-95,100-102H,56-64H2,1-3H3/t83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95-,100-,101+,102-/m1/s1
InChIKeySJMMCHZYFFLGQJ-YYCJKJLOSA-N
MW1781.94 g/mol
LogP16.30
Rot. Bonds37

About [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate (PubChem CID 45273870) has the molecular formula C103H96O26S and a molecular weight of 1781.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
PubChem CID45273870
Molecular FormulaC103H96O26S
Molecular Weight1781.94 g/mol
Exact Mass1780.59
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O[C@H](CSc3ccccc3)c3ccccc3)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C103H96O26S/c1-65(104)120-90-87(112-56-68-32-12-4-13-33-68)83(124-100(93(90)121-66(2)105)116-59-71-54-52-70(53-55-71)58-114-96(107)73-38-18-7-19-39-73)62-117-101-94(122-67(3)106)91(88(113-57-69-34-14-5-15-35-69)84(125-101)63-119-103(111)118-60-82-80-50-30-28-48-78(80)79-49-29-31-51-81(79)82)129-102-95(123-86(72-36-16-6-17-37-72)64-130-77-46-26-11-27-47-77)92(128-99(110)76-44-24-10-25-45-76)89(127-98(109)75-42-22-9-23-43-75)85(126-102)61-115-97(108)74-40-20-8-21-41-74/h4-55,82-95,100-102H,56-64H2,1-3H3/t83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95-,100-,101+,102-/m1/s1
InChIKeySJMMCHZYFFLGQJ-YYCJKJLOSA-N
XLogP16.30
TPSA302.70 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.94
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

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[3,4-Dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
CID 175999130
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Hex(?1-6)[Bz(-2)][Bz(-3)][Bz(-4)]Hex-SEt
CID 14505031
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 16150539
2-(4,5-bis(benzyloxy)-6-(benzyloxymethyl)-2-(phenylthio)tetrahydro-2H-pyran-3-yloxy)-6-(phenylcarbonyloxymethyl)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 16210721
[(2R,3S,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]oxan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 44603946
Phenyl-(2,3,4-tri-O-acetyl-6-O-[18O0;1]-benzoyl-[6-18O0;1]-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100517
4-(Benzyloxymethyl) benzyl 2-O-acetyl-3-O-allyoxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-D-glucopyranosyl-(alpha-1,6)-2,3-di-O-acetyl-4-O-benzyl-beta-D-glucopyranoside
CID 45273836
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273838
4-(Benzyloxymethyl) benzyl 2-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-D-glucopyranosyl-(alpha-1,6)-2,3-di-O-acetyl-4-O-benzyl-beta-D-glucopyranoside
CID 45273844

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate (CID 45273870) is [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccc(COC(=O)c3ccccc3)cc2)O[C@H](CO[C@H]2O[C@H](COC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3O[C@H](CSc3ccccc3)c3ccccc3)[C@H]2OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
The InChIKey is SJMMCHZYFFLGQJ-YYCJKJLOSA-N. The full InChI is InChI=1S/C103H96O26S/c1-65(104)120-90-87(112-56-68-32-12-4-13-33-68)83(124-100(93(90)121-66(2)105)116-59-71-54-52-70(53-55-71)58-114-96(107)73-38-18-7-19-39-73)62-117-101-94(122-67(3)106)91(88(113-57-69-34-14-5-15-35-69)84(125-101)63-119-103(111)118-60-82-80-50-30-28-48-78(80)79-49-29-31-51-81(79)82)129-102-95(123-86(72-36-16-6-17-37-72)64-130-77-46-26-11-27-47-77)92(128-99(110)76-44-24-10-25-45-76)89(127-98(109)75-42-22-9-23-43-75)85(126-102)61-115-97(108)74-40-20-8-21-41-74/h4-55,82-95,100-102H,56-64H2,1-3H3/t83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93-,94-,95-,100-,101+,102-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1781.94 g/mol, XLogP of 16.30, 37 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(benzoyloxymethyl)phenyl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxyoxan-4-yl]oxy-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 45273870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).