N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide

C54H101NO29 — CID 10011624

About N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide

N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide (PubChem CID 10011624) has the molecular formula C54H101NO29 and a molecular weight of 1228.38 g/mol. Its IUPAC name is N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide
• PubChem CID: 10011624
• Molecular Formula: C54H101NO29
• Molecular Weight: 1228.38 g/mol
• Exact Mass: 1227.65
• IUPAC Name: N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide
• SMILES: CC(=O)N[C@@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@H](CC(O)[C@H](O)[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](C)[C@H](O)C(C)O)[C@@H](C)CC[C@@H](O)C[C@@H](O)CCO)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C54H101NO29/c1-20(9-10-28(60)13-29(61)11-12-56)36(80-54-51(84-52-48(75)46(73)42(69)25(6)78-52)50(43(70)26(7)79-54)83-39-16-31(55-27(8)59)41(68)24(5)77-39)18-35(66)44(71)34(65)15-30(62)14-32(63)21(2)33(64)17-37(22(3)40(67)23(4)58)81-53-49(76)47(74)45(72)38(19-57)82-53/h20-26,28-54,56-58,60-76H,9-19H2,1-8H3,(H,55,59)/t20-,21-,22-,23?,24+,25+,26+,28+,29-,30+,31+,32+,33+,34-,35?,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,54-/m0/s1
• InChIKey: OXPSASLTSOSNJZ-PXTSMFLLSA-N
• XLogP: -7.09
• TPSA: 507.54 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.38
LogP ≤ 5	-7.09
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide?

The IUPAC name of N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide (CID 10011624) is N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide.

What is the SMILES notation for N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide?

The canonical SMILES for N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@H](CC(O)[C@H](O)[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)C[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](C)[C@H](O)C(C)O)[C@@H](C)CC[C@@H](O)C[C@@H](O)CCO)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O.

What is the InChIKey of N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide?

The InChIKey is OXPSASLTSOSNJZ-PXTSMFLLSA-N. The full InChI is InChI=1S/C54H101NO29/c1-20(9-10-28(60)13-29(61)11-12-56)36(80-54-51(84-52-48(75)46(73)42(69)25(6)78-52)50(43(70)26(7)79-54)83-39-16-31(55-27(8)59)41(68)24(5)77-39)18-35(66)44(71)34(65)15-30(62)14-32(63)21(2)33(64)17-37(22(3)40(67)23(4)58)81-53-49(76)47(74)45(72)38(19-57)82-53/h20-26,28-54,56-58,60-76H,9-19H2,1-8H3,(H,55,59)/t20-,21-,22-,23?,24+,25+,26+,28+,29-,30+,31+,32+,33+,34-,35?,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,54-/m0/s1.

What are the key properties of N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide?

N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide has a molecular weight of 1228.38 g/mol, XLogP of -7.09, 33 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,6S)-3-hydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(3S,5R,8S,9R,12R,13S,15R,17R,18S,19R,21R,22R,23S)-1,3,5,11,12,13,15,17,19,23,24-undecahydroxy-8,18,22-trimethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosan-9-yl]oxyoxan-4-yl]oxy-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 10011624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).