(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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane

C39H61N5O9 — CID 158545240

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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane

(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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane (PubChem CID 158545240) has the molecular formula C39H61N5O9 and a molecular weight of 743.94 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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane.

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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane
• PubChem CID: 158545240
• Molecular Formula: C39H61N5O9
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.45
• 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-(4-pyridin-4-yltriazol-1-yl)ethyl]-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](CCn2cc(-c3ccncc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C38H57N5O9.CH4/c1-8-32-28(21-44)17-22(2)9-10-30(45)23(3)18-27(13-16-43-20-29(40-41-43)26-11-14-39-15-12-26)37(24(4)31(46)19-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38;/h9-12,14-15,17,20,23-25,27-28,31-32,34-38,44,46,48-49H,8,13,16,18-19,21H2,1-7H3;1H4/b10-9+,22-17+;/t23-,24+,25-,27+,28-,31-,32-,34?,35-,36?,37-,38+;/m1./s1
• InChIKey: HPAKMLDIAOGUSM-QWRCTEQHSA-N
• XLogP: 3.19
• TPSA: 189.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	3.19
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)-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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane (CID 158545240) 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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane.

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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

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-(4-pyridin-4-yltriazol-1-yl)ethyl]-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](CCn2cc(-c3ccncc3)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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

The InChIKey is HPAKMLDIAOGUSM-QWRCTEQHSA-N. The full InChI is InChI=1S/C38H57N5O9.CH4/c1-8-32-28(21-44)17-22(2)9-10-30(45)23(3)18-27(13-16-43-20-29(40-41-43)26-11-14-39-15-12-26)37(24(4)31(46)19-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38;/h9-12,14-15,17,20,23-25,27-28,31-32,34-38,44,46,48-49H,8,13,16,18-19,21H2,1-7H3;1H4/b10-9+,22-17+;/t23-,24+,25-,27+,28-,31-,32-,34?,35-,36?,37-,38+;/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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane?

(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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane has a molecular weight of 743.94 g/mol, XLogP of 3.19, 9 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)-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-(4-pyridin-4-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione;methane is sourced from PubChem (CID 158545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).