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

C50H82O21 — CID 162929751

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

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 162929751) has the molecular formula C50H82O21 and a molecular weight of 1019.18 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162929751
• Molecular Formula: C50H82O21
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.53
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@H]2O[C@H]3[C@H](O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]1O)[C@H](C)O2)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O
• InChI: InChI=1S/C50H82O21/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/h10-11,27-31,33-44,47-51,53-58H,9,12-24H2,1-8H3/b25-10+,26-11+/t27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1
• InChIKey: XWNILZYQAULYOK-VYGAICBDSA-N
• XLogP: 2.42
• TPSA: 294.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	2.42
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 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate (CID 162929751) is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1[C@@H]2O[C@H]3[C@H](O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]1O)[C@H](C)O2)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O.

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

The InChIKey is XWNILZYQAULYOK-VYGAICBDSA-N. The full InChI is InChI=1S/C50H82O21/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/h10-11,27-31,33-44,47-51,53-58H,9,12-24H2,1-8H3/b25-10+,26-11+/t27-,28-,29+,30+,31-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,47+,48+,49+,50+/m1/s1.

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

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1019.18 g/mol, XLogP of 2.42, 11 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-[(E)-2-methylbut-2-enoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162929751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).