(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H59FN6O10 — CID 121279226

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 121279226) has the molecular formula C41H59FN6O10 and a molecular weight of 814.95 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 121279226
• Molecular Formula: C41H59FN6O10
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.43
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C\Cn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H59FN6O10/c1-10-30-41(8)33(48(38(53)58-41)17-12-11-16-47-21-29(45-46-47)26-14-13-15-27(43)19-26)24(4)31(49)22(2)20-39(6,54-9)35(25(5)34(51)40(7,42)37(52)56-30)57-36-32(50)28(44)18-23(3)55-36/h11-15,19,21-25,28,30,32-33,35-36,50H,10,16-18,20,43-44H2,1-9H3/b12-11-/t22-,23?,24+,25+,28?,30-,32?,33-,35-,36+,39-,40+,41-/m1/s1
• InChIKey: BSAUQEKQVCFEIA-BABFLXERSA-N
• XLogP: 3.78
• TPSA: 220.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 121279226) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C\Cn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is BSAUQEKQVCFEIA-BABFLXERSA-N. The full InChI is InChI=1S/C41H59FN6O10/c1-10-30-41(8)33(48(38(53)58-41)17-12-11-16-47-21-29(45-46-47)26-14-13-15-27(43)19-26)24(4)31(49)22(2)20-39(6,54-9)35(25(5)34(51)40(7,42)37(52)56-30)57-36-32(50)28(44)18-23(3)55-36/h11-15,19,21-25,28,30,32-33,35-36,50H,10,16-18,20,43-44H2,1-9H3/b12-11-/t22-,23?,24+,25+,28?,30-,32?,33-,35-,36+,39-,40+,41-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 814.95 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-15-[(Z)-4-[4-(3-aminophenyl)triazol-1-yl]but-2-enyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 121279226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).