[(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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

C43H56O17 — CID 124901611

About [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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 124901611) has the molecular formula C43H56O17 and a molecular weight of 844.90 g/mol. Its IUPAC name is [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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: 124901611
• Molecular Formula: C43H56O17
• Molecular Weight: 844.90 g/mol
• Exact Mass: 844.35
• IUPAC Name: [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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(=O)C(C)C)[C@@]3(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/C43H56O17/c1-12-21(4)30(47)53-25-16-35(7)28(23-13-14-52-18-23)54-27(45)17-40(35)43-32(55-29(46)20(2)3)41(50)31(56-33(48)36(8)22(5)57-36)34(6)19-39(41,49)37(9,24(34)15-26(44)51-11)42(25,43)59-38(10,58-40)60-43/h13-14,18,20-22,24-25,28,31-32,49-50H,12,15-17,19H2,1-11H3/t21-,22-,24-,25+,28-,31-,32+,34?,35-,36+,37+,38+,39+,40-,41-,42-,43-/m0/s1
• InChIKey: BUVRFGBECZFCRL-FNAYXRNSSA-N
• XLogP: 3.34
• TPSA: 225.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.90
LogP ≤ 5	3.34
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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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 124901611) is [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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(=O)C(C)C)[C@@]3(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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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 BUVRFGBECZFCRL-FNAYXRNSSA-N. The full InChI is InChI=1S/C43H56O17/c1-12-21(4)30(47)53-25-16-35(7)28(23-13-14-52-18-23)54-27(45)17-40(35)43-32(55-29(46)20(2)3)41(50)31(56-33(48)36(8)22(5)57-36)34(6)19-39(41,49)37(9,24(34)15-26(44)51-11)42(25,43)59-38(10,58-40)60-43/h13-14,18,20-22,24-25,28,31-32,49-50H,12,15-17,19H2,1-11H3/t21-,22-,24-,25+,28-,31-,32+,34?,35-,36+,37+,38+,39+,40-,41-,42-,43-/m0/s1.

What are the key properties of [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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 844.90 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,5S,6S,7S,8R,9S,11R,13S,17S,18S,20R,22S)-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2S)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-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 124901611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).