N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C32H49NO20S — CID 135011503

IUPACN-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C32H49NO20S/c1-11(37)33-17-21(41)27(52-29-25(45)22(42)18(38)13(7-34)48-29)16(51-32(17)54-12-5-3-2-4-6-12)10-47-31-28(24(44)20(40)15(9-36)50-31)53-30-26(46)23(43)19(39)14(8-35)49-30/h2-6,13-32,34-36,38-46H,7-10H2,1H3,(H,33,37)/t13-,14?,15?,16?,17?,18-,19-,20-,21?,22?,23?,24?,25?,26?,27+,28?,29-,30-,31+,32-/m0/s1
InChIKeyAUPGTGXEOJIHMT-UQNXLIPESA-N
MW799.80 g/mol
LogP-6.80
Rot. Bonds13

About N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 135011503) has the molecular formula C32H49NO20S and a molecular weight of 799.80 g/mol. Its IUPAC name is N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID135011503
Molecular FormulaC32H49NO20S
Molecular Weight799.80 g/mol
Exact Mass799.26
IUPAC NameN-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C32H49NO20S/c1-11(37)33-17-21(41)27(52-29-25(45)22(42)18(38)13(7-34)48-29)16(51-32(17)54-12-5-3-2-4-6-12)10-47-31-28(24(44)20(40)15(9-36)50-31)53-30-26(46)23(43)19(39)14(8-35)49-30/h2-6,13-32,34-36,38-46H,7-10H2,1H3,(H,33,37)/t13-,14?,15?,16?,17?,18-,19-,20-,21?,22?,23?,24?,25?,26?,27+,28?,29-,30-,31+,32-/m0/s1
InChIKeyAUPGTGXEOJIHMT-UQNXLIPESA-N
XLogP-6.80
TPSA336.47 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.80
LogP ≤ 5-6.80
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 135011503) is N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)O[C@H]1Sc1ccccc1.
What is the InChIKey of N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is AUPGTGXEOJIHMT-UQNXLIPESA-N. The full InChI is InChI=1S/C32H49NO20S/c1-11(37)33-17-21(41)27(52-29-25(45)22(42)18(38)13(7-34)48-29)16(51-32(17)54-12-5-3-2-4-6-12)10-47-31-28(24(44)20(40)15(9-36)50-31)53-30-26(46)23(43)19(39)14(8-35)49-30/h2-6,13-32,34-36,38-46H,7-10H2,1H3,(H,33,37)/t13-,14?,15?,16?,17?,18-,19-,20-,21?,22?,23?,24?,25?,26?,27+,28?,29-,30-,31+,32-/m0/s1.
What are the key properties of N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 799.80 g/mol, XLogP of -6.80, 13 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-6-[[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-2-phenylsulfanyl-5-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 135011503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).