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

C55H94O25 — CID 163034358

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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 163034358) has the molecular formula C55H94O25 and a molecular weight of 1155.33 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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
• PubChem CID: 163034358
• Molecular Formula: C55H94O25
• Molecular Weight: 1155.33 g/mol
• Exact Mass: 1154.61
• 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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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)[C@H](C)O)[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)[C@H](C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@H](C)[C@H](C)O
• InChI: InChI=1S/C55H94O25/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(59)75-47-44(78-52-42(65)41(64)43(32(9)71-52)76-50(67)26(3)29(6)57)33(10)72-55(48(47)77-51(68)27(4)30(7)58)80-46-40(63)38(61)35(24-69-49(66)25(2)28(5)56)74-54(46)79-45-39(62)37(60)31(8)70-53(45)73-34/h25-35,37-48,52-58,60-65H,11-24H2,1-10H3/t25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,52+,53+,54+,55+/m1/s1
• InChIKey: OFBIZKWQKSONBT-CBFDSRQNSA-N
• XLogP: 1.09
• TPSA: 361.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.33
LogP ≤ 5	1.09
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 [(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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate (CID 163034358) 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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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)[C@H](C)O)[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)[C@H](C)O)[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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate?

The InChIKey is OFBIZKWQKSONBT-CBFDSRQNSA-N. The full InChI is InChI=1S/C55H94O25/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(59)75-47-44(78-52-42(65)41(64)43(32(9)71-52)76-50(67)26(3)29(6)57)33(10)72-55(48(47)77-51(68)27(4)30(7)58)80-46-40(63)38(61)35(24-69-49(66)25(2)28(5)56)74-54(46)79-45-39(62)37(60)31(8)70-53(45)73-34/h25-35,37-48,52-58,60-65H,11-24H2,1-10H3/t25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,52+,53+,54+,55+/m1/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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate has a molecular weight of 1155.33 g/mol, XLogP of 1.09, 16 rotatable bonds, 9 hydrogen bond donors, and 25 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-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163034358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).