3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C86H134F2N12O18 — CID 158286517

About 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 158286517) has the molecular formula C86H134F2N12O18 and a molecular weight of 1662.08 g/mol. Its IUPAC name is 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

• Compound Name: 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• PubChem CID: 158286517
• Molecular Formula: C86H134F2N12O18
• Molecular Weight: 1662.08 g/mol
• Exact Mass: 1660.99
• IUPAC Name: 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O.CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.NCCCCn1cc(-c2cccc(N)c2)nn1
• InChI: InChI=1S/C43H65FN6O10.C31H52FNO8.C12H17N5/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38;1-13-23-29(7,37)15-17(2)24(34)18(3)16-30(8,38-12)26(21(6)25(35)31(9,32)28(36)40-23)41-27-20(5)22(33(10)11)14-19(4)39-27;13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3;15,18-23,26-27,37H,13-14,16H2,1-12H3;3-5,8-9H,1-2,6-7,13-14H2/b;17-15+;/t24-,25?,26+,27+,31?,32-,34?,35-,37-,38?,41-,42+,43-;18-,19?,20?,21+,22?,23-,26-,27?,29+,30-,31+;/m11./s1
• InChIKey: GKVOHDXTHLWZBO-UNFYURRJSA-N
• XLogP: 9.91
• TPSA: 392.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.08
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The IUPAC name of 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 158286517) is 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

What is the SMILES notation for 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The canonical SMILES for 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2C)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O.CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.NCCCCn1cc(-c2cccc(N)c2)nn1.

What is the InChIKey of 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

The InChIKey is GKVOHDXTHLWZBO-UNFYURRJSA-N. The full InChI is InChI=1S/C43H65FN6O10.C31H52FNO8.C12H17N5/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38;1-13-23-29(7,37)15-17(2)24(34)18(3)16-30(8,38-12)26(21(6)25(35)31(9,32)28(36)40-23)41-27-20(5)22(33(10)11)14-19(4)39-27;13-6-1-2-7-17-9-12(15-16-17)10-4-3-5-11(14)8-10/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3;15,18-23,26-27,37H,13-14,16H2,1-12H3;3-5,8-9H,1-2,6-7,13-14H2/b;17-15+;/t24-,25?,26+,27+,31?,32-,34?,35-,37-,38?,41-,42+,43-;18-,19?,20?,21+,22?,23-,26-,27?,29+,30-,31+;/m11./s1.

What are the key properties of 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?

3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 1662.08 g/mol, XLogP of 9.91, 21 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-aminobutyl)triazol-4-yl]aniline;(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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;(3S,5R,6R,7R,9R,11E,13S,14R)-6-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 158286517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).