[(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate

C33H52O17 — CID 162830652

About [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate

[(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate (PubChem CID 162830652) has the molecular formula C33H52O17 and a molecular weight of 720.76 g/mol. Its IUPAC name is [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate
• PubChem CID: 162830652
• Molecular Formula: C33H52O17
• Molecular Weight: 720.76 g/mol
• Exact Mass: 720.32
• IUPAC Name: [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC[C@@]1(O)[C@@H]2[C@@H](C(CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC[C@H]2OC(=O)CC(C)C)[C@@H]2O[C@@H]21
• InChI: InChI=1S/C33H52O17/c1-13(2)7-19(35)46-12-33(43)22-16(47-20(36)8-14(3)4)6-5-15(21(22)29-30(33)50-29)10-44-31-28(42)26(40)24(38)18(49-31)11-45-32-27(41)25(39)23(37)17(9-34)48-32/h5,13-14,16-18,21-32,34,37-43H,6-12H2,1-4H3/t16-,17-,18-,21-,22+,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-/m1/s1
• InChIKey: PKEJSJOBPKMYFR-ATVDNRQSSA-N
• XLogP: -2.75
• TPSA: 263.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.76
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate?

The IUPAC name of [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate (CID 162830652) is [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@@]1(O)[C@@H]2[C@@H](C(CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=CC[C@H]2OC(=O)CC(C)C)[C@@H]2O[C@@H]21.

What is the InChIKey of [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate?

The InChIKey is PKEJSJOBPKMYFR-ATVDNRQSSA-N. The full InChI is InChI=1S/C33H52O17/c1-13(2)7-19(35)46-12-33(43)22-16(47-20(36)8-14(3)4)6-5-15(21(22)29-30(33)50-29)10-44-31-28(42)26(40)24(38)18(49-31)11-45-32-27(41)25(39)23(37)17(9-34)48-32/h5,13-14,16-18,21-32,34,37-43H,6-12H2,1-4H3/t16-,17-,18-,21-,22+,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-/m1/s1.

What are the key properties of [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate?

[(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate has a molecular weight of 720.76 g/mol, XLogP of -2.75, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 162830652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).