[(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-(2-methylpropanoyloxy)-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

C54H92O24 — CID 163105857

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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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 163105857) has the molecular formula C54H92O24 and a molecular weight of 1125.31 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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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: 163105857
• Molecular Formula: C54H92O24
• Molecular Weight: 1125.31 g/mol
• Exact Mass: 1124.60
• 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-(2-methylpropanoyloxy)-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)C(C)C
• InChI: InChI=1S/C54H92O24/c1-10-11-17-20-32-21-18-15-13-12-14-16-19-22-36(57)73-44-33(23-34-37(58)39(60)43(31(9)69-34)74-50(66)27(5)29(7)56)30(8)70-54(47(44)75-48(64)25(2)3)77-45-40(61)38(59)35(24-68-49(65)26(4)28(6)55)72-53(45)76-46-41(62)42(63)51(67)78-52(46)71-32/h25-35,37-47,51-56,58-63,67H,10-24H2,1-9H3/t26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,51+,52-,53+,54+/m1/s1
• InChIKey: RQRQMICSCHBXOV-KGCOGGQZSA-N
• XLogP: 1.32
• TPSA: 351.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.31
LogP ≤ 5	1.32
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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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 163105857) 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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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(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-(2-methylpropanoyloxy)-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 RQRQMICSCHBXOV-KGCOGGQZSA-N. The full InChI is InChI=1S/C54H92O24/c1-10-11-17-20-32-21-18-15-13-12-14-16-19-22-36(57)73-44-33(23-34-37(58)39(60)43(31(9)69-34)74-50(66)27(5)29(7)56)30(8)70-54(47(44)75-48(64)25(2)3)77-45-40(61)38(59)35(24-68-49(65)26(4)28(6)55)72-53(45)76-46-41(62)42(63)51(67)78-52(46)71-32/h25-35,37-47,51-56,58-63,67H,10-24H2,1-9H3/t26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47+,51+,52-,53+,54+/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-(2-methylpropanoyloxy)-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-(2-methylpropanoyloxy)-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 1125.31 g/mol, XLogP of 1.32, 15 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-(2-methylpropanoyloxy)-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 163105857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).