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

C46H67N5O9 — CID 130456290

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

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 130456290) has the molecular formula C46H67N5O9 and a molecular weight of 834.07 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 130456290
• Molecular Formula: C46H67N5O9
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.49
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]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](CCN(C)Cc2cn(-c3cccc4ccccc34)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO
• InChI: InChI=1S/C46H67N5O9/c1-9-40-33(20-22-52)23-28(2)17-18-38(53)29(3)24-34(19-21-50(8)26-35-27-51(48-47-35)37-16-12-14-32-13-10-11-15-36(32)37)45(30(4)39(54)25-41(55)59-40)60-46-44(57)42(49(6)7)43(56)31(5)58-46/h10-18,23,27,29-31,33-34,39-40,42-46,52,54,56-57H,9,19-22,24-26H2,1-8H3/b18-17+,28-23+/t29-,30+,31-,33+,34+,39-,40-,42?,43-,44?,45-,46+/m1/s1
• InChIKey: MTKCZJPNRCHANH-IFMXZZKNSA-N
• XLogP: 4.46
• TPSA: 179.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 130456290) is (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]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](CCN(C)Cc2cn(-c3cccc4ccccc34)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CCO.

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

The InChIKey is MTKCZJPNRCHANH-IFMXZZKNSA-N. The full InChI is InChI=1S/C46H67N5O9/c1-9-40-33(20-22-52)23-28(2)17-18-38(53)29(3)24-34(19-21-50(8)26-35-27-51(48-47-35)37-16-12-14-32-13-10-11-15-36(32)37)45(30(4)39(54)25-41(55)59-40)60-46-44(57)42(49(6)7)43(56)31(5)58-46/h10-18,23,27,29-31,33-34,39-40,42-46,52,54,56-57H,9,19-22,24-26H2,1-8H3/b18-17+,28-23+/t29-,30+,31-,33+,34+,39-,40-,42?,43-,44?,45-,46+/m1/s1.

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

(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 834.07 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(2-hydroxyethyl)-5,9,13-trimethyl-7-[2-[methyl-[(1-naphthalen-1-yltriazol-4-yl)methyl]amino]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 130456290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).