N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide

C72H122N2O51 — CID 159154194

About N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide (PubChem CID 159154194) has the molecular formula C72H122N2O51 and a molecular weight of 1831.73 g/mol. Its IUPAC name is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide.

Molecular Properties

• Compound Name: N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide
• PubChem CID: 159154194
• Molecular Formula: C72H122N2O51
• Molecular Weight: 1831.73 g/mol
• Exact Mass: 1830.70
• IUPAC Name: N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@H](O[C@H]4OC(CO)[C@@H](O)C(O)C4O)C3O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O.O=C=O
• InChI: InChI=1S/C71H122N2O49.CO2/c1-18(2)56-35(72-21(5)81)45(93)59(28(12-78)107-56)117-65-36(73-22(6)82)46(94)60(30(14-80)112-65)119-70-55(103)62(44(92)33(115-70)17-106-67-54(102)61(120-68-52(100)48(96)40(88)26(10-76)109-68)43(91)32(113-67)16-105-66-51(99)47(95)39(87)25(9-75)108-66)121-71-63(50(98)41(89)27(11-77)110-71)122-64-20(4)37(85)58(29(13-79)111-64)118-69-53(101)49(97)42(90)31(114-69)15-104-34-7-23(83)19(3)57(116-34)38(86)24(84)8-74;2-1-3/h18-20,23-71,74-80,83-103H,7-17H2,1-6H3,(H,72,81)(H,73,82);/t19-,20?,23?,24?,25?,26?,27?,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?,55?,56+,57?,58-,59-,60-,61+,62+,63?,64+,65+,66+,67+,68-,69+,70+,71-;/m1./s1
• InChIKey: KJRJDNZFXKUEJD-CXIYAGJMSA-N
• XLogP: -19.09
• TPSA: 834.15 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 51
• Rotatable Bonds: 33
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.73
LogP ≤ 5	-19.09
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide?

The IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide (CID 159154194) is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide.

What is the SMILES notation for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide?

The canonical SMILES for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide is CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@H](O[C@H]4OC(CO)[C@@H](O)C(O)C4O)C3O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O.O=C=O.

What is the InChIKey of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide?

The InChIKey is KJRJDNZFXKUEJD-CXIYAGJMSA-N. The full InChI is InChI=1S/C71H122N2O49.CO2/c1-18(2)56-35(72-21(5)81)45(93)59(28(12-78)107-56)117-65-36(73-22(6)82)46(94)60(30(14-80)112-65)119-70-55(103)62(44(92)33(115-70)17-106-67-54(102)61(120-68-52(100)48(96)40(88)26(10-76)109-68)43(91)32(113-67)16-105-66-51(99)47(95)39(87)25(9-75)108-66)121-71-63(50(98)41(89)27(11-77)110-71)122-64-20(4)37(85)58(29(13-79)111-64)118-69-53(101)49(97)42(90)31(114-69)15-104-34-7-23(83)19(3)57(116-34)38(86)24(84)8-74;2-1-3/h18-20,23-71,74-80,83-103H,7-17H2,1-6H3,(H,72,81)(H,73,82);/t19-,20?,23?,24?,25?,26?,27?,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?,55?,56+,57?,58-,59-,60-,61+,62+,63?,64+,65+,66+,67+,68-,69+,70+,71-;/m1./s1.

What are the key properties of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide?

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide has a molecular weight of 1831.73 g/mol, XLogP of -19.09, 33 rotatable bonds, 30 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5R)-3,5-dihydroxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;carbon dioxide is sourced from PubChem (CID 159154194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).