(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-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C38H57N5O9 — CID 121289941

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-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 121289941) has the molecular formula C38H57N5O9 and a molecular weight of 727.90 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-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 121289941
• Molecular Formula: C38H57N5O9
• Molecular Weight: 727.90 g/mol
• Exact Mass: 727.42
• 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-3-yltriazol-1-yl)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](CCn2cc(-c3cccnc3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C38H57N5O9/c1-8-32-28(21-44)16-22(2)11-12-30(45)23(3)17-26(13-15-43-20-29(40-41-43)27-10-9-14-39-19-27)37(24(4)31(46)18-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38/h9-12,14,16,19-20,23-26,28,31-32,34-38,44,46,48-49H,8,13,15,17-18,21H2,1-7H3/b12-11+,22-16+/t23-,24+,25-,26+,28-,31-,32-,34?,35-,36?,37-,38+/m1/s1
• InChIKey: JACKZPRHPVMMOF-BIFFWDGGSA-N
• XLogP: 2.56
• TPSA: 189.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.90
LogP ≤ 5	2.56
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-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 121289941) 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-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)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](CCn2cc(-c3cccnc3)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-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is JACKZPRHPVMMOF-BIFFWDGGSA-N. The full InChI is InChI=1S/C38H57N5O9/c1-8-32-28(21-44)16-22(2)11-12-30(45)23(3)17-26(13-15-43-20-29(40-41-43)27-10-9-14-39-19-27)37(24(4)31(46)18-33(47)51-32)52-38-36(49)34(42(6)7)35(48)25(5)50-38/h9-12,14,16,19-20,23-26,28,31-32,34-38,44,46,48-49H,8,13,15,17-18,21H2,1-7H3/b12-11+,22-16+/t23-,24+,25-,26+,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-3-yltriazol-1-yl)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-(4-pyridin-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 727.90 g/mol, XLogP of 2.56, 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-3-yltriazol-1-yl)ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 121289941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).