[(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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

C41H78N2O12 — CID 166765804

About [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 166765804) has the molecular formula C41H78N2O12 and a molecular weight of 791.08 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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: 166765804
• Molecular Formula: C41H78N2O12
• Molecular Weight: 791.08 g/mol
• Exact Mass: 790.56
• IUPAC Name: [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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: CC[C@@H](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)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)N(C)C
• InChI: InChI=1S/C41H78N2O12/c1-18-31(41(12,48)37(52-29(9)44)27(7)42(13)14)53-38(46)26(6)34(54-33-22-40(11,49-17)35(45)28(8)51-33)25(5)36(39(10,47)21-23(2)3)55-32-20-30(43(15)16)19-24(4)50-32/h23-28,30-37,45,47-48H,18-22H2,1-17H3/t24-,25+,26-,27-,28+,30?,31-,32+,33+,34+,35+,36-,37-,39?,40-,41-/m1/s1
• InChIKey: JRDYDSDPXQFJCB-SMCVVPCASA-N
• XLogP: 4.14
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.08
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 166765804) is [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 CC[C@@H](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)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)N(C)C.

What is the InChIKey of [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 JRDYDSDPXQFJCB-SMCVVPCASA-N. The full InChI is InChI=1S/C41H78N2O12/c1-18-31(41(12,48)37(52-29(9)44)27(7)42(13)14)53-38(46)26(6)34(54-33-22-40(11,49-17)35(45)28(8)51-33)25(5)36(39(10,47)21-23(2)3)55-32-20-30(43(15)16)19-24(4)50-32/h23-28,30-37,45,47-48H,18-22H2,1-17H3/t24-,25+,26-,27-,28+,30?,31-,32+,33+,34+,35+,36-,37-,39?,40-,41-/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 791.08 g/mol, XLogP of 4.14, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-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 166765804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).