[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate

C42H80N2O12 — CID 166765822

About [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate

[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate (PubChem CID 166765822) has the molecular formula C42H80N2O12 and a molecular weight of 805.10 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
• PubChem CID: 166765822
• Molecular Formula: C42H80N2O12
• Molecular Weight: 805.10 g/mol
• Exact Mass: 804.57
• IUPAC Name: [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
• SMILES: CCC(=O)O[C@H]([C@@H](C)N(C)C)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@@H](O[C@H]1CC(N(C)C)C[C@@H](C)O1)C(C)(O)CC(C)C
• InChI: InChI=1S/C42H80N2O12/c1-18-31(42(12,49)38(28(8)43(13)14)54-32(45)19-2)53-39(47)27(7)35(55-34-23-41(11,50-17)36(46)29(9)52-34)26(6)37(40(10,48)22-24(3)4)56-33-21-30(44(15)16)20-25(5)51-33/h24-31,33-38,46,48-49H,18-23H2,1-17H3/t25-,26+,27-,28-,29+,30?,31-,33+,34+,35+,36+,37-,38-,40?,41-,42-/m1/s1
• InChIKey: DKVYSPBPKYGCNK-JAMAMDSLSA-N
• XLogP: 4.53
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.10
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The IUPAC name of [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate (CID 166765822) is [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate.

What is the SMILES notation for [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The canonical SMILES for [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate is CCC(=O)O[C@H]([C@@H](C)N(C)C)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@@H](O[C@H]1CC(N(C)C)C[C@@H](C)O1)C(C)(O)CC(C)C.

What is the InChIKey of [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

The InChIKey is DKVYSPBPKYGCNK-JAMAMDSLSA-N. The full InChI is InChI=1S/C42H80N2O12/c1-18-31(42(12,49)38(28(8)43(13)14)54-32(45)19-2)53-39(47)27(7)35(55-34-23-41(11,50-17)36(46)29(9)52-34)26(6)37(40(10,48)22-24(3)4)56-33-21-30(44(15)16)20-25(5)51-33/h24-31,33-38,46,48-49H,18-23H2,1-17H3/t25-,26+,27-,28-,29+,30?,31-,33+,34+,35+,36+,37-,38-,40?,41-,42-/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate?

[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate has a molecular weight of 805.10 g/mol, XLogP of 4.53, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate is sourced from PubChem (CID 166765822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).