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

C52H73N5O9 — CID 158909506

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane (PubChem CID 158909506) has the molecular formula C52H73N5O9 and a molecular weight of 912.18 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane
• PubChem CID: 158909506
• Molecular Formula: C52H73N5O9
• Molecular Weight: 912.18 g/mol
• Exact Mass: 911.54
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane
• SMILES: C.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(Cc2ccccc2)Cc2cn(-c3ccc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C51H69N5O9.CH4/c1-8-45-40(31-57)24-32(2)18-21-43(58)33(3)25-39(50(34(4)44(59)27-46(60)64-45)65-51-49(62)47(54(6)7)48(61)35(5)63-51)22-23-55(28-36-14-10-9-11-15-36)29-41-30-56(53-52-41)42-20-19-37-16-12-13-17-38(37)26-42;/h9-21,24,26,30,33-35,39-40,44-45,47-51,57,59,61-62H,8,22-23,25,27-29,31H2,1-7H3;1H4/b21-18+,32-24+;/t33-,34+,35-,39+,40-,44-,45-,47?,48-,49?,50-,51+;/m1./s1
• InChIKey: JGLRBPIIUYLWLI-IOWWPZQASA-N
• XLogP: 6.28
• TPSA: 179.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.18
LogP ≤ 5	6.28
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,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane (CID 158909506) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane is C.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(Cc2ccccc2)Cc2cn(-c3ccc4ccccc4c3)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)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

The InChIKey is JGLRBPIIUYLWLI-IOWWPZQASA-N. The full InChI is InChI=1S/C51H69N5O9.CH4/c1-8-45-40(31-57)24-32(2)18-21-43(58)33(3)25-39(50(34(4)44(59)27-46(60)64-45)65-51-49(62)47(54(6)7)48(61)35(5)63-51)22-23-55(28-36-14-10-9-11-15-36)29-41-30-56(53-52-41)42-20-19-37-16-12-13-17-38(37)26-42;/h9-21,24,26,30,33-35,39-40,44-45,47-51,57,59,61-62H,8,22-23,25,27-29,31H2,1-7H3;1H4/b21-18+,32-24+;/t33-,34+,35-,39+,40-,44-,45-,47?,48-,49?,50-,51+;/m1./s1.

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane has a molecular weight of 912.18 g/mol, XLogP of 6.28, 13 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,15R,16R)-7-[2-[benzyl-[(1-naphthalen-2-yltriazol-4-yl)methyl]amino]ethyl]-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane is sourced from PubChem (CID 158909506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).