[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate

C64H112O24 — CID 11320816

About [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate (PubChem CID 11320816) has the molecular formula C64H112O24 and a molecular weight of 1265.58 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
• PubChem CID: 11320816
• Molecular Formula: C64H112O24
• Molecular Weight: 1265.58 g/mol
• Exact Mass: 1264.75
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]4O[C@H](C)[C@H](O)[C@H](O[C@H](O[C@H]2C)[C@@H]3O)[C@H]4O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCC)[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/C64H112O24/c1-9-12-15-16-17-18-21-24-30-35-44(67)84-59-58(88-60-49(72)47(70)45(68)36(4)76-60)55(85-61-50(73)48(71)53(38(6)78-61)82-42(65)33-27-14-11-3)40(8)80-64(59)86-54-39(7)79-63-52(75)57(54)83-43(66)34-29-25-22-19-20-23-28-32-41(31-26-13-10-2)81-62-51(74)56(87-63)46(69)37(5)77-62/h36-41,45-64,68-75H,9-35H2,1-8H3/t36-,37+,38-,39-,40-,41-,45-,46-,47+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58+,59+,60-,61-,62+,63-,64-/m0/s1
• InChIKey: RTTMGMSLWFNYNC-GWNMMIDSSA-N
• XLogP: 5.86
• TPSA: 333.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate (CID 11320816) is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@H]4O[C@H](C)[C@H](O)[C@H](O[C@H](O[C@H]2C)[C@@H]3O)[C@H]4O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCC)[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 [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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 RTTMGMSLWFNYNC-GWNMMIDSSA-N. The full InChI is InChI=1S/C64H112O24/c1-9-12-15-16-17-18-21-24-30-35-44(67)84-59-58(88-60-49(72)47(70)45(68)36(4)76-60)55(85-61-50(73)48(71)53(38(6)78-61)82-42(65)33-27-14-11-3)40(8)80-64(59)86-54-39(7)79-63-52(75)57(54)83-43(66)34-29-25-22-19-20-23-28-32-41(31-26-13-10-2)81-62-51(74)56(87-63)46(69)37(5)77-62/h36-41,45-64,68-75H,9-35H2,1-8H3/t36-,37+,38-,39-,40-,41-,45-,46-,47+,48-,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,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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 1265.58 g/mol, XLogP of 5.86, 26 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]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 11320816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).