[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

C55H94O23 — CID 11018647

About [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 11018647) has the molecular formula C55H94O23 and a molecular weight of 1123.33 g/mol. Its IUPAC name is [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
• PubChem CID: 11018647
• Molecular Formula: C55H94O23
• Molecular Weight: 1123.33 g/mol
• Exact Mass: 1122.62
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate
• SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)O
• InChI: InChI=1S/C55H94O23/c1-11-14-20-23-34-24-21-18-16-15-17-19-22-25-36(57)73-47-44(76-52-42(63)41(62)43(32(9)69-52)74-50(65)28(5)13-3)33(10)70-55(48(47)75-51(66)29(6)30(7)56)78-46-40(61)38(59)35(26-67-49(64)27(4)12-2)72-54(46)77-45-39(60)37(58)31(8)68-53(45)71-34/h27-35,37-48,52-56,58-63H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34-,35+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1
• InChIKey: ONBYPUFDFAQJFE-FGEZWTBKSA-N
• XLogP: 3.14
• TPSA: 320.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.33
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?

The IUPAC name of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate (CID 11018647) is [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate.

What is the SMILES notation for [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?

The canonical SMILES for [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)O.

What is the InChIKey of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?

The InChIKey is ONBYPUFDFAQJFE-FGEZWTBKSA-N. The full InChI is InChI=1S/C55H94O23/c1-11-14-20-23-34-24-21-18-16-15-17-19-22-25-36(57)73-47-44(76-52-42(63)41(62)43(32(9)69-52)74-50(65)28(5)13-3)33(10)70-55(48(47)75-51(66)29(6)30(7)56)78-46-40(61)38(59)35(26-67-49(64)27(4)12-2)72-54(46)77-45-39(60)37(58)31(8)68-53(45)71-34/h27-35,37-48,52-56,58-63H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34-,35+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1.

What are the key properties of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate?

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 1123.33 g/mol, XLogP of 3.14, 16 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-6-[[(2S)-2-methylbutanoyl]oxymethyl]-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 11018647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).