[(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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate

C54H92O24 — CID 11240233

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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate (PubChem CID 11240233) 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,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate
• PubChem CID: 11240233
• Molecular Formula: C54H92O24
• Molecular Weight: 1125.31 g/mol
• Exact Mass: 1124.60
• 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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(C)C(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(C)C(C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)C
• InChI: InChI=1S/C54H92O24/c1-11-12-18-21-33-22-19-16-14-13-15-17-20-23-35(57)73-46-43(76-51-41(63)40(62)42(31(9)69-51)74-50(66)27(5)29(7)56)32(10)70-54(47(46)75-48(64)25(2)3)78-45-39(61)37(59)34(24-67-49(65)26(4)28(6)55)72-53(45)77-44-38(60)36(58)30(8)68-52(44)71-33/h25-34,36-47,51-56,58-63H,11-24H2,1-10H3/t26?,27?,28?,29?,30-,31-,32+,33+,34-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,51+,52+,53+,54+/m1/s1
• InChIKey: NNRCWJQQWDANSU-LQMMEGFYSA-N
• XLogP: 1.73
• TPSA: 340.88 Ų
• H-Bond Donors: 8
• 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	1.73
H-Bond Donors ≤ 5	8
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,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate (CID 11240233) 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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(C)C(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(C)C(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,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate?

The InChIKey is NNRCWJQQWDANSU-LQMMEGFYSA-N. The full InChI is InChI=1S/C54H92O24/c1-11-12-18-21-33-22-19-16-14-13-15-17-20-23-35(57)73-46-43(76-51-41(63)40(62)42(31(9)69-51)74-50(66)27(5)29(7)56)32(10)70-54(47(46)75-48(64)25(2)3)78-45-39(61)37(59)34(24-67-49(65)26(4)28(6)55)72-53(45)77-44-38(60)36(58)30(8)68-52(44)71-33/h25-34,36-47,51-56,58-63H,11-24H2,1-10H3/t26?,27?,28?,29?,30-,31-,32+,33+,34-,36-,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,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 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-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate has a molecular weight of 1125.31 g/mol, XLogP of 1.73, 15 rotatable bonds, 8 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,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-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 3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 11240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).