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

C41H71N3O8 — CID 131708941

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 131708941) has the molecular formula C41H71N3O8 and a molecular weight of 744.09 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 131708941
• Molecular Formula: C41H71N3O8
• Molecular Weight: 744.09 g/mol
• Exact Mass: 743.59
• IUPAC Name: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: [2H]C1([2H])N(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CN3CCCCC3)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30+,31+,32-,34-,35-,37-,38+,39+,40-,41-/m1/s1/i9D2,11D2,12D2,18D2,19D2
• InChIKey: HNDXPZPJZGTJLJ-OEIVNSJOSA-N
• XLogP: 4.18
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.09
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 131708941) is (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is [2H]C1([2H])N(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CN3CCCCC3)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].

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

The InChIKey is HNDXPZPJZGTJLJ-OEIVNSJOSA-N. The full InChI is InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30+,31+,32-,34-,35-,37-,38+,39+,40-,41-/m1/s1/i9D2,11D2,12D2,18D2,19D2.

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

(4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 744.09 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11E,13E,15R,16R)-7-[2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)ethyl]-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13-trimethyl-15-(piperidin-1-ylmethyl)-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 131708941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).