[(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C41H66O16 — CID 58166290

About [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 58166290) has the molecular formula C41H66O16 and a molecular weight of 814.96 g/mol. Its IUPAC name is [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 58166290
• Molecular Formula: C41H66O16
• Molecular Weight: 814.96 g/mol
• Exact Mass: 814.44
• IUPAC Name: [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C
• InChI: InChI=1S/C41H66O16/c1-15-29-41(12)34(56-38(46)57-41)22(4)31(44)20(2)18-39(10,47-13)33(55-37-28(51-26(8)42)17-16-21(3)49-37)23(5)32(24(6)36(45)53-29)54-30-19-40(11,48-14)35(25(7)50-30)52-27(9)43/h20-25,28-30,32-35,37H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,28-,29-,30+,32+,33-,34?,35+,37+,39-,40-,41-/m1/s1
• InChIKey: MUNNGBSASLSTFI-ACOZXHGWSA-N
• XLogP: 5.22
• TPSA: 186.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.96
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 58166290) is [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is MUNNGBSASLSTFI-ACOZXHGWSA-N. The full InChI is InChI=1S/C41H66O16/c1-15-29-41(12)34(56-38(46)57-41)22(4)31(44)20(2)18-39(10,47-13)33(55-37-28(51-26(8)42)17-16-21(3)49-37)23(5)32(24(6)36(45)53-29)54-30-19-40(11,48-14)35(25(7)50-30)52-27(9)43/h20-25,28-30,32-35,37H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,28-,29-,30+,32+,33-,34?,35+,37+,39-,40-,41-/m1/s1.

What are the key properties of [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 814.96 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 58166290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).