[(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate

C50H84O21 — CID 163039358

About [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate

[(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate (PubChem CID 163039358) has the molecular formula C50H84O21 and a molecular weight of 1021.20 g/mol. Its IUPAC name is [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate
• PubChem CID: 163039358
• Molecular Formula: C50H84O21
• Molecular Weight: 1021.20 g/mol
• Exact Mass: 1020.55
• IUPAC Name: [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@H](O[C@@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C
• InChI: InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+/t26-,27-,28+,29+,30-,31+,33-,34+,35+,36+,37-,38+,39+,40-,41+,42-,43-,44+,47-,48-,49-,50-/m0/s1
• InChIKey: DGRGOOVTCYVEDQ-VHJPETAXSA-N
• XLogP: 2.50
• TPSA: 294.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.20
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate (CID 163039358) is [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate is C/C=C(\C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O[C@H](O[C@@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C.

What is the InChIKey of [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate?

The InChIKey is DGRGOOVTCYVEDQ-VHJPETAXSA-N. The full InChI is InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+/t26-,27-,28+,29+,30-,31+,33-,34+,35+,36+,37-,38+,39+,40-,41+,42-,43-,44+,47-,48-,49-,50-/m0/s1.

What are the key properties of [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate?

[(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate has a molecular weight of 1021.20 g/mol, XLogP of 2.50, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R,5S,6R,8S,10R,11R,12R,13S,15R,17S,29S,30S,31R,33R)-30-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163039358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).