[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C49H47NO16 — CID 171123290

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H47NO16/c1-29(51)50-38-39(52)40(36(61-48(38)57)27-59-35-25-23-34(58-2)24-26-35)66-49-43(65-47(56)33-21-13-6-14-22-33)42(64-46(55)32-19-11-5-12-20-32)41(63-45(54)31-17-9-4-10-18-31)37(62-49)28-60-44(53)30-15-7-3-8-16-30/h3-26,36-43,48-49,52,57H,27-28H2,1-2H3,(H,50,51)/t36-,37-,38-,39+,40-,41+,42+,43-,48-,49+/m1/s1
InChIKeyDBPFOMZNIQJKKG-CDKLNCQLSA-N
MW905.91 g/mol
LogP4.30
Rot. Bonds16

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 171123290) has the molecular formula C49H47NO16 and a molecular weight of 905.91 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID171123290
Molecular FormulaC49H47NO16
Molecular Weight905.91 g/mol
Exact Mass905.29
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCOc1ccc(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H47NO16/c1-29(51)50-38-39(52)40(36(61-48(38)57)27-59-35-25-23-34(58-2)24-26-35)66-49-43(65-47(56)33-21-13-6-14-22-33)42(64-46(55)32-19-11-5-12-20-32)41(63-45(54)31-17-9-4-10-18-31)37(62-49)28-60-44(53)30-15-7-3-8-16-30/h3-26,36-43,48-49,52,57H,27-28H2,1-2H3,(H,50,51)/t36-,37-,38-,39+,40-,41+,42+,43-,48-,49+/m1/s1
InChIKeyDBPFOMZNIQJKKG-CDKLNCQLSA-N
XLogP4.30
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.91
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 177402689
[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 172642563
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11803976

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 171123290) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is COc1ccc(OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is DBPFOMZNIQJKKG-CDKLNCQLSA-N. The full InChI is InChI=1S/C49H47NO16/c1-29(51)50-38-39(52)40(36(61-48(38)57)27-59-35-25-23-34(58-2)24-26-35)66-49-43(65-47(56)33-21-13-6-14-22-33)42(64-46(55)32-19-11-5-12-20-32)41(63-45(54)31-17-9-4-10-18-31)37(62-49)28-60-44(53)30-15-7-3-8-16-30/h3-26,36-43,48-49,52,57H,27-28H2,1-2H3,(H,50,51)/t36-,37-,38-,39+,40-,41+,42+,43-,48-,49+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 905.91 g/mol, XLogP of 4.30, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 171123290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).