methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate

C43H43NO18S — CID 100973873

IUPACmethyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)OC(OCc3ccccc3)[C@@H]2NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C43H43NO18S/c1-25(45)44-31-33(32(46)30(24-56-63(51,52)53)57-42(31)55-23-26-15-7-3-8-16-26)61-43-37(60-40(49)29-21-13-6-14-22-29)35(59-39(48)28-19-11-5-12-20-28)34(36(62-43)41(50)54-2)58-38(47)27-17-9-4-10-18-27/h3-22,30-37,42-43,46H,23-24H2,1-2H3,(H,44,45)(H,51,52,53)/t30-,31-,32+,33-,34+,35+,36+,37-,42?,43-/m1/s1
InChIKeyFFQMAEJHWLCRRP-LNIXGXLKSA-N
MW893.87 g/mol
LogP2.57
Rot. Bonds16

About methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate (PubChem CID 100973873) has the molecular formula C43H43NO18S and a molecular weight of 893.87 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
PubChem CID100973873
Molecular FormulaC43H43NO18S
Molecular Weight893.87 g/mol
Exact Mass893.22
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)OC(OCc3ccccc3)[C@@H]2NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C43H43NO18S/c1-25(45)44-31-33(32(46)30(24-56-63(51,52)53)57-42(31)55-23-26-15-7-3-8-16-26)61-43-37(60-40(49)29-21-13-6-14-22-29)35(59-39(48)28-19-11-5-12-20-28)34(36(62-43)41(50)54-2)58-38(47)27-17-9-4-10-18-27/h3-22,30-37,42-43,46H,23-24H2,1-2H3,(H,44,45)(H,51,52,53)/t30-,31-,32+,33-,34+,35+,36+,37-,42?,43-/m1/s1
InChIKeyFFQMAEJHWLCRRP-LNIXGXLKSA-N
XLogP2.57
TPSA255.05 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.87
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate
CID 11973033
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
CID 23248157
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(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
methyl (2S,3S,4R,5R,6S)-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-methoxycarbonyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carboxylate
CID 74539608
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
CID 54762680

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate (CID 100973873) is methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)OC(OCc3ccccc3)[C@@H]2NC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The InChIKey is FFQMAEJHWLCRRP-LNIXGXLKSA-N. The full InChI is InChI=1S/C43H43NO18S/c1-25(45)44-31-33(32(46)30(24-56-63(51,52)53)57-42(31)55-23-26-15-7-3-8-16-26)61-43-37(60-40(49)29-21-13-6-14-22-29)35(59-39(48)28-19-11-5-12-20-28)34(36(62-43)41(50)54-2)58-38(47)27-17-9-4-10-18-27/h3-22,30-37,42-43,46H,23-24H2,1-2H3,(H,44,45)(H,51,52,53)/t30-,31-,32+,33-,34+,35+,36+,37-,42?,43-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate has a molecular weight of 893.87 g/mol, XLogP of 2.57, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate is sourced from PubChem (CID 100973873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).