(1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one

C63H114O22 — CID 11194174

About (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one

(1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one (PubChem CID 11194174) has the molecular formula C63H114O22 and a molecular weight of 1223.58 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one.

Molecular Properties

• Compound Name: (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one
• PubChem CID: 11194174
• Molecular Formula: C63H114O22
• Molecular Weight: 1223.58 g/mol
• Exact Mass: 1222.78
• IUPAC Name: (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one
• SMILES: CCCCCCCCCCCCO[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C63H114O22/c1-10-13-15-16-17-18-19-23-26-30-34-73-58-57(85-59-49(70)46(67)44(65)37(5)75-59)54(82-60-50(71)48(69)52(39(7)77-60)74-35-36(4)12-3)41(9)79-63(58)83-53-40(8)78-61-51(72)55(53)81-43(64)33-29-25-22-20-21-24-28-32-42(31-27-14-11-2)80-62-56(84-61)47(68)45(66)38(6)76-62/h36-42,44-63,65-72H,10-35H2,1-9H3/t36-,37-,38+,39-,40-,41-,42-,44-,45-,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62+,63-/m0/s1
• InChIKey: PYIQPPLKHNGKSR-SCVJIQCOSA-N
• XLogP: 6.28
• TPSA: 298.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one?

The IUPAC name of (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one (CID 11194174) is (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one.

What is the SMILES notation for (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one?

The canonical SMILES for (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one is CCCCCCCCCCCCO[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one?

The InChIKey is PYIQPPLKHNGKSR-SCVJIQCOSA-N. The full InChI is InChI=1S/C63H114O22/c1-10-13-15-16-17-18-19-23-26-30-34-73-58-57(85-59-49(70)46(67)44(65)37(5)75-59)54(82-60-50(71)48(69)52(39(7)77-60)74-35-36(4)12-3)41(9)79-63(58)83-53-40(8)78-61-51(72)55(53)81-43(64)33-29-25-22-20-21-24-28-32-42(31-27-14-11-2)80-62-56(84-61)47(68)45(66)38(6)76-62/h36-42,44-63,65-72H,10-35H2,1-9H3/t36-,37-,38+,39-,40-,41-,42-,44-,45-,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62+,63-/m0/s1.

What are the key properties of (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one?

(1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one has a molecular weight of 1223.58 g/mol, XLogP of 6.28, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,5R,6R,8S,10S,22S,23S,24S,26R)-23-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutoxy]oxan-2-yl]oxy-3-dodecoxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,26-trihydroxy-6,24-dimethyl-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-20-one is sourced from PubChem (CID 11194174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).