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

C38H66N2O9 — CID 177418524

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

(4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 177418524) has the molecular formula C38H66N2O9 and a molecular weight of 694.95 g/mol. Its IUPAC name is (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 177418524
• Molecular Formula: C38H66N2O9
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.48
• IUPAC Name: (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-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@H](N(C)C)[C@H]2O)C(CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C38H66N2O9/c1-10-32-29(21-41)16-22(2)11-12-30(42)25(5)17-28(13-14-40-19-23(3)15-24(4)20-40)37(26(6)31(43)18-33(44)48-32)49-38-36(46)34(39(8)9)35(45)27(7)47-38/h11-12,16,23-29,31-32,34-38,41,43,45-46H,10,13-15,17-21H2,1-9H3/b12-11+,22-16+/t23-,24+,25-,26+,27-,28?,29-,31-,32-,34+,35-,36-,37-,38+/m1/s1
• InChIKey: VOQJJAIZNUTYMH-XQHQNUEFSA-N
• XLogP: 3.18
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 177418524) is (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-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@H](N(C)C)[C@H]2O)C(CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.

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

The InChIKey is VOQJJAIZNUTYMH-XQHQNUEFSA-N. The full InChI is InChI=1S/C38H66N2O9/c1-10-32-29(21-41)16-22(2)11-12-30(42)25(5)17-28(13-14-40-19-23(3)15-24(4)20-40)37(26(6)31(43)18-33(44)48-32)49-38-36(46)34(39(8)9)35(45)27(7)47-38/h11-12,16,23-29,31-32,34-38,41,43,45-46H,10,13-15,17-21H2,1-9H3/b12-11+,22-16+/t23-,24+,25-,26+,27-,28?,29-,31-,32-,34+,35-,36-,37-,38+/m1/s1.

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

(4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 694.95 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 177418524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).