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

C41H58FN7O10 — CID 165378083

About (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 165378083) has the molecular formula C41H58FN7O10 and a molecular weight of 827.95 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 165378083
• Molecular Formula: C41H58FN7O10
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.42
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC#CCn3cc(-c4cnccn4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H58FN7O10/c1-12-30-41(8)33(49(38(54)59-41)18-14-13-17-48-22-28(45-46-48)27-21-43-15-16-44-27)25(4)31(50)23(2)20-39(6,55-11)35(26(5)34(52)40(7,42)37(53)57-30)58-36-32(51)29(47(9)10)19-24(3)56-36/h15-16,21-26,29-30,32-33,35-36,51H,12,17-20H2,1-11H3/t23-,24-,25+,26+,29?,30-,32?,33-,35-,36+,39-,40+,41-/m1/s1
• InChIKey: VRTIBYFKTWDBFO-ROFFWVOSSA-N
• XLogP: 3.03
• TPSA: 197.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 165378083) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC#CCn3cc(-c4cnccn4)nn3)C(=O)O[C@]12C.

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

The InChIKey is VRTIBYFKTWDBFO-ROFFWVOSSA-N. The full InChI is InChI=1S/C41H58FN7O10/c1-12-30-41(8)33(49(38(54)59-41)18-14-13-17-48-22-28(45-46-48)27-21-43-15-16-44-27)25(4)31(50)23(2)20-39(6,55-11)35(26(5)34(52)40(7,42)37(53)57-30)58-36-32(51)29(47(9)10)19-24(3)56-36/h15-16,21-26,29-30,32-33,35-36,51H,12,17-20H2,1-11H3/t23-,24-,25+,26+,29?,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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 827.95 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyrazin-2-yltriazol-1-yl)but-2-ynyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 165378083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).