[(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate

C81H126O26 — CID 50901236

About [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate

[(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate (PubChem CID 50901236) has the molecular formula C81H126O26 and a molecular weight of 1515.87 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
• PubChem CID: 50901236
• Molecular Formula: C81H126O26
• Molecular Weight: 1515.87 g/mol
• Exact Mass: 1514.85
• IUPAC Name: [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4OC(C)=O)O[C@H]2C)O[C@H]1C
• InChI: InChI=1S/C81H126O26/c1-13-16-19-21-23-24-28-32-39-46-62(87)101-67-52(5)92-81(76(71(67)97-57(10)84)104-65(90)50-49-60-42-36-34-37-43-60)106-69-53(6)93-79(74(98-58(11)85)72(69)102-63(88)47-40-31-26-22-20-17-14-2)105-68-54(7)94-80-75(99-59(12)86)73(68)103-64(89)48-41-33-29-25-27-30-38-45-61(44-35-18-15-3)100-78-77(107-80)70(96-56(9)83)66(51(4)91-78)95-55(8)82/h34,36-37,42-43,49-54,61,66-81H,13-33,35,38-41,44-48H2,1-12H3/b50-49+/t51-,52+,53+,54+,61+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+/m1/s1
• InChIKey: SIMSOMGRIWMVDS-WIJGTWGFSA-N
• XLogP: 13.69
• TPSA: 310.54 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.87
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
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,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate (CID 50901236) is [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4OC(C)=O)O[C@H]2C)O[C@H]1C.

What is the InChIKey of [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate?

The InChIKey is SIMSOMGRIWMVDS-WIJGTWGFSA-N. The full InChI is InChI=1S/C81H126O26/c1-13-16-19-21-23-24-28-32-39-46-62(87)101-67-52(5)92-81(76(71(67)97-57(10)84)104-65(90)50-49-60-42-36-34-37-43-60)106-69-53(6)93-79(74(98-58(11)85)72(69)102-63(88)47-40-31-26-22-20-17-14-2)105-68-54(7)94-80-75(99-59(12)86)73(68)103-64(89)48-41-33-29-25-27-30-38-45-61(44-35-18-15-3)100-78-77(107-80)70(96-56(9)83)66(51(4)91-78)95-55(8)82/h34,36-37,42-43,49-54,61,66-81H,13-33,35,38-41,44-48H2,1-12H3/b50-49+/t51-,52+,53+,54+,61+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+/m1/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate?

[(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate has a molecular weight of 1515.87 g/mol, XLogP of 13.69, 36 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-5-acetyloxy-4-decanoyloxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8R,10S,22R,23S,24S,26R)-4,5,26-triacetyloxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate is sourced from PubChem (CID 50901236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).