methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate

C62H110O26 — CID 177431858

About methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate

methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (PubChem CID 177431858) has the molecular formula C62H110O26 and a molecular weight of 1271.54 g/mol. Its IUPAC name is methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

Molecular Properties

• Compound Name: methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
• PubChem CID: 177431858
• Molecular Formula: C62H110O26
• Molecular Weight: 1271.54 g/mol
• Exact Mass: 1270.73
• IUPAC Name: methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O[C@@H](CCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C62H110O26/c1-10-13-14-15-16-17-20-24-27-31-41(65)83-56-55(88-60-48(72)44(68)43(67)39(32-63)82-60)53(86-58-49(73)46(70)51(35(6)78-58)84-57(75)33(4)12-3)37(8)80-62(56)85-52-36(7)79-59(50(74)47(52)71)87-54-45(69)42(66)34(5)77-61(54)81-38(28-11-2)29-25-22-19-18-21-23-26-30-40(64)76-9/h33-39,42-56,58-63,66-74H,10-32H2,1-9H3/t33-,34+,35+,36-,37-,38-,39+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51+,52-,53-,54+,55+,56+,58-,59+,60-,61-,62+/m0/s1
• InChIKey: TZDLCSZLFZODAJ-NDUZVWTMSA-N
• XLogP: 3.13
• TPSA: 373.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The IUPAC name of methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate (CID 177431858) is methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate.

What is the SMILES notation for methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The canonical SMILES for methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate is CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O[C@@H](CCC)CCCCCCCCCC(=O)OC)O[C@H](C)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

The InChIKey is TZDLCSZLFZODAJ-NDUZVWTMSA-N. The full InChI is InChI=1S/C62H110O26/c1-10-13-14-15-16-17-20-24-27-31-41(65)83-56-55(88-60-48(72)44(68)43(67)39(32-63)82-60)53(86-58-49(73)46(70)51(35(6)78-58)84-57(75)33(4)12-3)37(8)80-62(56)85-52-36(7)79-59(50(74)47(52)71)87-54-45(69)42(66)34(5)77-61(54)81-38(28-11-2)29-25-22-19-18-21-23-26-30-40(64)76-9/h33-39,42-56,58-63,66-74H,10-32H2,1-9H3/t33-,34+,35+,36-,37-,38-,39+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51+,52-,53-,54+,55+,56+,58-,59+,60-,61-,62+/m0/s1.

What are the key properties of methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate?

methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate has a molecular weight of 1271.54 g/mol, XLogP of 3.13, 37 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4S,5R,6S)-5-[(2R,3R,4R,5S,6S)-5-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-3-dodecanoyloxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate is sourced from PubChem (CID 177431858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).