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

C60H104O25 — CID 162943018

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

[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate (PubChem CID 162943018) has the molecular formula C60H104O25 and a molecular weight of 1225.47 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
• PubChem CID: 162943018
• Molecular Formula: C60H104O25
• Molecular Weight: 1225.47 g/mol
• Exact Mass: 1224.69
• IUPAC Name: [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
• SMILES: CCCCCCCCCC(=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](C)[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](O)[C@H](OC(=O)[C@@H](C)CC)C(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/C60H104O25/c1-9-12-14-15-17-21-26-30-38(62)79-53-52(84-56-44(68)41(65)39(63)32(5)73-56)48(82-57-45(69)43(67)49(55(72)85-57)80-54(71)31(4)11-3)35(8)76-60(53)81-47-34(7)75-59-51(46(47)70)78-37(61)29-25-22-19-16-18-20-24-28-36(27-23-13-10-2)77-58-50(83-59)42(66)40(64)33(6)74-58/h31-36,39-53,55-60,63-70,72H,9-30H2,1-8H3/t31-,32-,33+,34-,35-,36-,39-,40-,41+,42-,43?,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,55+,56-,57+,58-,59-,60-/m0/s1
• InChIKey: PTPOJWMBQBCXCO-VBAHNNMRSA-N
• XLogP: 3.48
• TPSA: 353.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.47
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate (CID 162943018) is [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate.

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

The canonical SMILES for [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate is CCCCCCCCCC(=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](C)[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](O)[C@H](OC(=O)[C@@H](C)CC)C(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 [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate?

The InChIKey is PTPOJWMBQBCXCO-VBAHNNMRSA-N. The full InChI is InChI=1S/C60H104O25/c1-9-12-14-15-17-21-26-30-38(62)79-53-52(84-56-44(68)41(65)39(63)32(5)73-56)48(82-57-45(69)43(67)49(55(72)85-57)80-54(71)31(4)11-3)35(8)76-60(53)81-47-34(7)75-59-51(46(47)70)78-37(61)29-25-22-19-16-18-20-24-28-36(27-23-13-10-2)77-58-50(83-59)42(66)40(64)33(6)74-58/h31-36,39-53,55-60,63-70,72H,9-30H2,1-8H3/t31-,32-,33+,34-,35-,36-,39-,40-,41+,42-,43?,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,55+,56-,57+,58-,59-,60-/m0/s1.

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

[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate has a molecular weight of 1225.47 g/mol, XLogP of 3.48, 22 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-5-[(2R,3R,4S,5R,6R)-3,4,6-trihydroxy-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate is sourced from PubChem (CID 162943018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).