[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate

C64H112O22 — CID 10486538

About [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate

[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate (PubChem CID 10486538) has the molecular formula C64H112O22 and a molecular weight of 1233.58 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate
• PubChem CID: 10486538
• Molecular Formula: C64H112O22
• Molecular Weight: 1233.58 g/mol
• Exact Mass: 1232.76
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
• InChI: InChI=1S/C64H112O22/c1-8-12-16-22-29-35-45(66)80-54-40(5)75-61(58(51(54)72)81-46(67)36-30-23-17-13-9-2)84-55-41(6)76-62(59(52(55)73)82-47(68)37-31-24-18-14-10-3)85-56-42(7)77-63-60(53(56)74)83-48(69)38-32-26-21-19-20-25-28-34-43(33-27-15-11-4)78-64-57(86-63)50(71)49(70)44(39-65)79-64/h40-44,49-65,70-74H,8-39H2,1-7H3/t40-,41-,42-,43-,44+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64+/m0/s1
• InChIKey: LRKQAUUKLJJTOD-UNHWCBKYSA-N
• XLogP: 8.12
• TPSA: 300.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.58
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate?

The IUPAC name of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate (CID 10486538) is [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate?

The InChIKey is LRKQAUUKLJJTOD-UNHWCBKYSA-N. The full InChI is InChI=1S/C64H112O22/c1-8-12-16-22-29-35-45(66)80-54-40(5)75-61(58(51(54)72)81-46(67)36-30-23-17-13-9-2)84-55-41(6)76-62(59(52(55)73)82-47(68)37-31-24-18-14-10-3)85-56-42(7)77-63-60(53(56)74)83-48(69)38-32-26-21-19-20-25-28-34-43(33-27-15-11-4)78-64-57(86-63)50(71)49(70)44(39-65)79-64/h40-44,49-65,70-74H,8-39H2,1-7H3/t40-,41-,42-,43-,44+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62-,63-,64+/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate?

[(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate has a molecular weight of 1233.58 g/mol, XLogP of 8.12, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-4-hydroxy-6-[(2S,3R,4R,5R,6S)-4-hydroxy-2-methyl-5-octanoyloxy-6-[[(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]oxan-3-yl]oxy-2-methyl-5-octanoyloxyoxan-3-yl] octanoate is sourced from PubChem (CID 10486538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).