[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate

C72H116O26 — CID 162802751

About [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate (PubChem CID 162802751) has the molecular formula C72H116O26 and a molecular weight of 1397.69 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
• PubChem CID: 162802751
• Molecular Formula: C72H116O26
• Molecular Weight: 1397.69 g/mol
• Exact Mass: 1396.78
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)C=Cc2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C72H116O26/c1-9-12-14-15-16-17-20-23-31-37-50(75)93-66-65(98-68-56(81)54(79)52(77)42(5)85-68)61(96-69-63(92-51(76)39-38-46-32-27-25-28-33-46)57(82)59(43(6)86-69)94-67(84)41(4)11-3)45(8)88-72(66)95-60-44(7)87-70-64(58(60)83)91-49(74)36-30-24-21-18-19-22-29-35-47(34-26-13-10-2)89-71-62(97-70)55(80)53(78)48(40-73)90-71/h25,27-28,32-33,38-39,41-45,47-48,52-66,68-73,77-83H,9-24,26,29-31,34-37,40H2,1-8H3/t41-,42-,43-,44-,45-,47-,48+,52-,53+,54+,55-,56+,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,68-,69-,70-,71+,72-/m0/s1
• InChIKey: BVTUZLKNBWXKDI-LRWRGRKWSA-N
• XLogP: 6.57
• TPSA: 359.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.69
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate (CID 162802751) is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)C=Cc2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate?

The InChIKey is BVTUZLKNBWXKDI-LRWRGRKWSA-N. The full InChI is InChI=1S/C72H116O26/c1-9-12-14-15-16-17-20-23-31-37-50(75)93-66-65(98-68-56(81)54(79)52(77)42(5)85-68)61(96-69-63(92-51(76)39-38-46-32-27-25-28-33-46)57(82)59(43(6)86-69)94-67(84)41(4)11-3)45(8)88-72(66)95-60-44(7)87-70-64(58(60)83)91-49(74)36-30-24-21-18-19-22-29-35-47(34-26-13-10-2)89-71-62(97-70)55(80)53(78)48(40-73)90-71/h25,27-28,32-33,38-39,41-45,47-48,52-66,68-73,77-83H,9-24,26,29-31,34-37,40H2,1-8H3/t41-,42-,43-,44-,45-,47-,48+,52-,53+,54+,55-,56+,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,68-,69-,70-,71+,72-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate?

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate has a molecular weight of 1397.69 g/mol, XLogP of 6.57, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 162802751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).