[(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-[(2S)-2-methylbutanoyl]oxy-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 163106547

IUPAC[(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-[(2S)-2-methylbutanoyl]oxy-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
SMILESCCCCC[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)[C@@H](C)CC
InChIInChI=1S/C55H94O24/c1-10-12-18-21-33-22-19-16-14-13-15-17-20-23-37(58)74-45-34(24-35-38(59)40(61)44(32(9)70-35)75-51(67)28(5)30(7)57)31(8)71-55(48(45)76-49(65)26(3)11-2)78-46-41(62)39(60)36(25-69-50(66)27(4)29(6)56)73-54(46)77-47-42(63)43(64)52(68)79-53(47)72-33/h26-36,38-48,52-57,59-64,68H,10-25H2,1-9H3/t26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,52-,53+,54-,55-/m0/s1
InChIKeyXGNUFMGMQUNTRY-UPABXCKXSA-N
MW1139.33 g/mol
LogP1.71
Rot. Bonds16

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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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 163106547) 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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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 CID163106547
Molecular FormulaC55H94O24
Molecular Weight1139.33 g/mol
Exact Mass1138.61
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-[(2S)-2-methylbutanoyl]oxy-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
SMILESCCCCC[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)[C@@H](C)CC
InChIInChI=1S/C55H94O24/c1-10-12-18-21-33-22-19-16-14-13-15-17-20-23-37(58)74-45-34(24-35-38(59)40(61)44(32(9)70-35)75-51(67)28(5)30(7)57)31(8)71-55(48(45)76-49(65)26(3)11-2)78-46-41(62)39(60)36(25-69-50(66)27(4)29(6)56)73-54(46)77-47-42(63)43(64)52(68)79-53(47)72-33/h26-36,38-48,52-57,59-64,68H,10-25H2,1-9H3/t26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,52-,53+,54-,55-/m0/s1
InChIKeyXGNUFMGMQUNTRY-UPABXCKXSA-N
XLogP1.71
TPSA351.88 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.33
LogP ≤ 51.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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-[(2S)-2-methylbutanoyl]oxy-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 with MolForge

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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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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 163106547) 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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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)[C@@H](C)CC.
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-[(2S)-2-methylbutanoyl]oxy-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 XGNUFMGMQUNTRY-UPABXCKXSA-N. The full InChI is InChI=1S/C55H94O24/c1-10-12-18-21-33-22-19-16-14-13-15-17-20-23-37(58)74-45-34(24-35-38(59)40(61)44(32(9)70-35)75-51(67)28(5)30(7)57)31(8)71-55(48(45)76-49(65)26(3)11-2)78-46-41(62)39(60)36(25-69-50(66)27(4)29(6)56)73-54(46)77-47-42(63)43(64)52(68)79-53(47)72-33/h26-36,38-48,52-57,59-64,68H,10-25H2,1-9H3/t26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,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,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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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-[(2S)-2-methylbutanoyl]oxy-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 163106547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).