[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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

C55H94O24 — CID 163105023

About [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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 163105023) has the molecular formula C55H94O24 and a molecular weight of 1139.33 g/mol. Its IUPAC name is [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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: 163105023
• Molecular Formula: C55H94O24
• Molecular Weight: 1139.33 g/mol
• Exact Mass: 1138.61
• IUPAC Name: [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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](C[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](O)[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)CC(C)C
• InChI: InChI=1S/C55H94O24/c1-10-11-17-20-33-21-18-15-13-12-14-16-19-22-37(58)74-46-34(24-35-39(60)41(62)45(32(9)70-35)76-51(67)28(5)30(7)57)31(8)71-55(49(46)75-38(59)23-26(2)3)78-47-42(63)40(61)36(25-69-50(66)27(4)29(6)56)73-54(47)77-48-43(64)44(65)52(68)79-53(48)72-33/h26-36,39-49,52-57,60-65,68H,10-25H2,1-9H3/t27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,52+,53-,54+,55+/m1/s1
• InChIKey: MFYNDTMWJKQZQQ-DQRBKZAYSA-N
• XLogP: 1.71
• TPSA: 351.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.33
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	9
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 [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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 163105023) is [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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](C[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](O)[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)CC(C)C.

What is the InChIKey of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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 MFYNDTMWJKQZQQ-DQRBKZAYSA-N. The full InChI is InChI=1S/C55H94O24/c1-10-11-17-20-33-21-18-15-13-12-14-16-19-22-37(58)74-46-34(24-35-39(60)41(62)45(32(9)70-35)76-51(67)28(5)30(7)57)31(8)71-55(49(46)75-38(59)23-26(2)3)78-47-42(63)40(61)36(25-69-50(66)27(4)29(6)56)73-54(47)77-48-43(64)44(65)52(68)79-53(48)72-33/h26-36,39-49,52-57,60-65,68H,10-25H2,1-9H3/t27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,52+,53-,54+,55+/m1/s1.

What are the key properties of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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 1139.33 g/mol, XLogP of 1.71, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-30-[[(2S,3S,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]methyl]-4,5,11,12,13-pentahydroxy-31-methyl-33-(3-methylbutanoyloxy)-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 163105023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).