(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C44H64N6O9 — CID 121289936

About (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 121289936) has the molecular formula C44H64N6O9 and a molecular weight of 821.03 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 121289936
• Molecular Formula: C44H64N6O9
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.47
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCNCCn2cc(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C44H64N6O9/c1-8-38-33(25-51)19-26(2)13-14-36(52)27(3)20-31(15-16-45-17-18-50-24-35(47-48-50)32-21-30-11-9-10-12-34(30)46-23-32)43(28(4)37(53)22-39(54)58-38)59-44-42(56)40(49(6)7)41(55)29(5)57-44/h9-14,19,21,23-24,27-29,31,33,37-38,40-45,51,53,55-56H,8,15-18,20,22,25H2,1-7H3/b14-13+,26-19+/t27-,28+,29-,31+,33-,37-,38-,40?,41-,42?,43-,44+/m1/s1
• InChIKey: IUQHLRZUDUBKMR-ASYBRHOUSA-N
• XLogP: 3.30
• TPSA: 201.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 121289936) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCNCCn2cc(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.

What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is IUQHLRZUDUBKMR-ASYBRHOUSA-N. The full InChI is InChI=1S/C44H64N6O9/c1-8-38-33(25-51)19-26(2)13-14-36(52)27(3)20-31(15-16-45-17-18-50-24-35(47-48-50)32-21-30-11-9-10-12-34(30)46-23-32)43(28(4)37(53)22-39(54)58-38)59-44-42(56)40(49(6)7)41(55)29(5)57-44/h9-14,19,21,23-24,27-29,31,33,37-38,40-45,51,53,55-56H,8,15-18,20,22,25H2,1-7H3/b14-13+,26-19+/t27-,28+,29-,31+,33-,37-,38-,40?,41-,42?,43-,44+/m1/s1.

What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 821.03 g/mol, XLogP of 3.30, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-7-[2-[2-(4-quinolin-3-yltriazol-1-yl)ethylamino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 121289936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).