(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C30H51NO8 — CID 162896710

About (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 162896710) has the molecular formula C30H51NO8 and a molecular weight of 553.74 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 162896710
• Molecular Formula: C30H51NO8
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.36
• IUPAC Name: (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-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[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H]1CO
• InChI: InChI=1S/C30H51NO8/c1-9-26-22(16-32)12-17(2)10-11-24(33)18(3)13-19(4)29(21(6)25(34)15-27(35)38-26)39-30-28(36)23(31(7)8)14-20(5)37-30/h10-12,18-23,25-26,28-30,32,34,36H,9,13-16H2,1-8H3/b11-10-,17-12-/t18-,19-,20-,21+,22+,23+,25-,26-,28+,29+,30-/m1/s1
• InChIKey: HRTZUWRKGGQZSS-RFXYEUCPSA-N
• XLogP: 2.86
• TPSA: 125.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 162896710) is (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-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[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H]1CO.

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

The InChIKey is HRTZUWRKGGQZSS-RFXYEUCPSA-N. The full InChI is InChI=1S/C30H51NO8/c1-9-26-22(16-32)12-17(2)10-11-24(33)18(3)13-19(4)29(21(6)25(34)15-27(35)38-26)39-30-28(36)23(31(7)8)14-20(5)37-30/h10-12,18-23,25-26,28-30,32,34,36H,9,13-16H2,1-8H3/b11-10-,17-12-/t18-,19-,20-,21+,22+,23+,25-,26-,28+,29+,30-/m1/s1.

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

(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 553.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 162896710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).