(1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C38H60FNO15 — CID 42632202

About (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 42632202) has the molecular formula C38H60FNO15 and a molecular weight of 789.89 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 42632202
• Molecular Formula: C38H60FNO15
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.39
• IUPAC Name: (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C38H60FNO15/c1-13-23-38(10)30(54-34(45)55-38)20(5)27(41)35(7,39)16-36(8,46)29(53-32-26-22(14-17(2)48-32)40(11)33(44)52-26)18(3)25(19(4)31(43)50-23)51-24-15-37(9,47-12)28(42)21(6)49-24/h17-26,28-30,32,42,46H,13-16H2,1-12H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,28+,29-,30-,32+,35+,36-,37-,38-/m1/s1
• InChIKey: PGOOOBLOKWOZCF-WIXCKNAYSA-N
• XLogP: 3.59
• TPSA: 195.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 42632202) is (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is PGOOOBLOKWOZCF-WIXCKNAYSA-N. The full InChI is InChI=1S/C38H60FNO15/c1-13-23-38(10)30(54-34(45)55-38)20(5)27(41)35(7,39)16-36(8,46)29(53-32-26-22(14-17(2)48-32)40(11)33(44)52-26)18(3)25(19(4)31(43)50-23)51-24-15-37(9,47-12)28(42)21(6)49-24/h17-26,28-30,32,42,46H,13-16H2,1-12H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,28+,29-,30-,32+,35+,36-,37-,38-/m1/s1.

What are the key properties of (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 789.89 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 42632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).