[(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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

C41H64O16 — CID 58166260

IUPAC[(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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC[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)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C
InChIInChI=1S/C41H64O16/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/h16-17,20-25,28-30,32-35,37H,15,18-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,28-,29-,30+,32+,33-,34?,35+,37+,39-,40-,41-/m1/s1
InChIKeyXXRWWRAZKNUYDX-ACOZXHGWSA-N
MW812.95 g/mol
LogP5.00
Rot. Bonds9

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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 58166260) has the molecular formula C41H64O16 and a molecular weight of 812.95 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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID58166260
Molecular FormulaC41H64O16
Molecular Weight812.95 g/mol
Exact Mass812.42
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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC[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)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C
InChIInChI=1S/C41H64O16/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/h16-17,20-25,28-30,32-35,37H,15,18-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,28-,29-,30+,32+,33-,34?,35+,37+,39-,40-,41-/m1/s1
InChIKeyXXRWWRAZKNUYDX-ACOZXHGWSA-N
XLogP5.00
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 58166260) 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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-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)C=C[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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is XXRWWRAZKNUYDX-ACOZXHGWSA-N. The full InChI is InChI=1S/C41H64O16/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/h16-17,20-25,28-30,32-35,37H,15,18-19H2,1-14H3/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-methyl-3,6-dihydro-2H-pyran-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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 812.95 g/mol, XLogP of 5.00, 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-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 58166260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).