N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide

C61H109NO27 — CID 90265118

About N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide

N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide (PubChem CID 90265118) has the molecular formula C61H109NO27 and a molecular weight of 1288.52 g/mol. Its IUPAC name is N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide
• PubChem CID: 90265118
• Molecular Formula: C61H109NO27
• Molecular Weight: 1288.52 g/mol
• Exact Mass: 1287.72
• IUPAC Name: N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide
• SMILES: CC/C=C\C=C\[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3C)[C@H](OC3C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H109NO27/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-43(71)62-35(36(68)24-22-10-8-6-2)32-80-59-51(78)49(76)55(41(30-66)83-59)88-61-52(79)57(86-44-26-37(69)33(3)53(85-44)45(72)38(70)27-63)56(42(31-67)84-61)89-58-34(4)54(47(74)40(29-65)81-58)87-60-50(77)48(75)46(73)39(28-64)82-60/h8,10,22,24,33-42,44-61,63-70,72-79H,5-7,9,11-21,23,25-32H2,1-4H3,(H,62,71)/b10-8-,24-22+/t33-,34?,35+,36-,37-,38-,39?,40?,41?,42?,44?,45-,46+,47+,48+,49-,50?,51?,52?,53?,54-,55-,56+,57-,58+,59-,60+,61+/m1/s1
• InChIKey: XBXQRJJBJQOFAA-ZHUHZZGWSA-N
• XLogP: -1.97
• TPSA: 445.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.52
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide?

The IUPAC name of N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide (CID 90265118) is N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide.

What is the SMILES notation for N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide?

The canonical SMILES for N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide is CC/C=C\C=C\[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3C)[C@H](OC3C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide?

The InChIKey is XBXQRJJBJQOFAA-ZHUHZZGWSA-N. The full InChI is InChI=1S/C61H109NO27/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-43(71)62-35(36(68)24-22-10-8-6-2)32-80-59-51(78)49(76)55(41(30-66)83-59)88-61-52(79)57(86-44-26-37(69)33(3)53(85-44)45(72)38(70)27-63)56(42(31-67)84-61)89-58-34(4)54(47(74)40(29-65)81-58)87-60-50(77)48(75)46(73)39(28-64)82-60/h8,10,22,24,33-42,44-61,63-70,72-79H,5-7,9,11-21,23,25-32H2,1-4H3,(H,62,71)/b10-8-,24-22+/t33-,34?,35+,36-,37-,38-,39?,40?,41?,42?,44?,45-,46+,47+,48+,49-,50?,51?,52?,53?,54-,55-,56+,57-,58+,59-,60+,61+/m1/s1.

What are the key properties of N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide?

N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide has a molecular weight of 1288.52 g/mol, XLogP of -1.97, 39 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4E,6Z)-1-[(2R,4R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-3-hydroxy-5-[(2S,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynona-4,6-dien-2-yl]octadecanamide is sourced from PubChem (CID 90265118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).