[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

C41H52O17 — CID 101280265

About [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 101280265) has the molecular formula C41H52O17 and a molecular weight of 816.85 g/mol. Its IUPAC name is [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
• PubChem CID: 101280265
• Molecular Formula: C41H52O17
• Molecular Weight: 816.85 g/mol
• Exact Mass: 816.32
• IUPAC Name: [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
• SMILES: CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)C3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)C5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2
• InChI: InChI=1S/C41H52O17/c1-11-19(2)28(45)52-24-15-33(6)27(22-12-13-50-17-22)53-26(44)16-38(33)41-30(51-21(4)42)39(48)29(54-31(46)34(7)20(3)55-34)32(5)18-37(39,47)35(8,23(32)14-25(43)49-10)40(24,41)57-36(9,56-38)58-41/h12-13,17,19-20,23-24,27,29-30,47-48H,11,14-16,18H2,1-10H3/t19-,20+,23+,24-,27+,29+,30-,32?,33+,34-,35-,36-,37-,38+,39?,40+,41+/m1/s1
• InChIKey: HPSILLNWMJOWNM-DDHMMODWSA-N
• XLogP: 2.71
• TPSA: 225.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.85
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?

The IUPAC name of [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (CID 101280265) is [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

What is the SMILES notation for [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?

The canonical SMILES for [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(C)=O)C3(O)[C@@H](OC(=O)[C@]5(C)O[C@H]5C)C5(C)C[C@@]3(O)[C@@](C)([C@H]5CC(=O)OC)[C@@]14O2.

What is the InChIKey of [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?

The InChIKey is HPSILLNWMJOWNM-DDHMMODWSA-N. The full InChI is InChI=1S/C41H52O17/c1-11-19(2)28(45)52-24-15-33(6)27(22-12-13-50-17-22)53-26(44)16-38(33)41-30(51-21(4)42)39(48)29(54-31(46)34(7)20(3)55-34)32(5)18-37(39,47)35(8,23(32)14-25(43)49-10)40(24,41)57-36(9,56-38)58-41/h12-13,17,19-20,23-24,27,29-30,47-48H,11,14-16,18H2,1-10H3/t19-,20+,23+,24-,27+,29+,30-,32?,33+,34-,35-,36-,37-,38+,39?,40+,41+/m1/s1.

What are the key properties of [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?

[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 816.85 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 101280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).