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

C41H61FN6O10 — CID 145062064

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

(1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 145062064) has the molecular formula C41H61FN6O10 and a molecular weight of 816.97 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 145062064
• Molecular Formula: C41H61FN6O10
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.44
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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)[C@H](C)C(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H61FN6O10/c1-10-31-41(8)30(48(38(53)58-41)17-12-11-16-47-21-28(45-46-47)26-14-13-15-27(43)18-26)19-29(49)22(2)20-39(6,54-9)35(24(4)34(51)40(7,42)37(52)56-31)57-36-33(50)32(44)23(3)25(5)55-36/h13-15,18,21-25,30-33,35-36,50H,10-12,16-17,19-20,43-44H2,1-9H3/t22-,23+,24+,25?,30-,31-,32?,33?,35-,36+,39-,40+,41+/m1/s1
• InChIKey: DBZZRICJKDDIRY-DAVCOCICSA-N
• XLogP: 4.00
• TPSA: 220.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 145062064) is (1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-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)[C@H](C)C(N)C2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

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

The InChIKey is DBZZRICJKDDIRY-DAVCOCICSA-N. The full InChI is InChI=1S/C41H61FN6O10/c1-10-31-41(8)30(48(38(53)58-41)17-12-11-16-47-21-28(45-46-47)26-14-13-15-27(43)18-26)19-29(49)22(2)20-39(6,54-9)35(24(4)34(51)40(7,42)37(52)56-31)57-36-33(50)32(44)23(3)25(5)55-36/h13-15,18,21-25,30-33,35-36,50H,10-12,16-17,19-20,43-44H2,1-9H3/t22-,23+,24+,25?,30-,31-,32?,33?,35-,36+,39-,40+,41+/m1/s1.

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

(1S,2R,5S,7R,8R,9R,11R,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 816.97 g/mol, XLogP of 4.00, 10 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,14R)-8-[(2S,5R)-4-amino-3-hydroxy-5,6-dimethyloxan-2-yl]oxy-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 145062064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).