N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide

C52H64N2O12S — CID 123952067

About N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide

N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide (PubChem CID 123952067) has the molecular formula C52H64N2O12S and a molecular weight of 941.15 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide
• PubChem CID: 123952067
• Molecular Formula: C52H64N2O12S
• Molecular Weight: 941.15 g/mol
• Exact Mass: 940.42
• IUPAC Name: N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=Nc4ccccc4SC4C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C6(O3)C24)O1
• InChI: InChI=1S/C52H64N2O12S/c1-26(2)12-11-19-50(8)20-18-30-42(64-50)29(16-15-27(3)4)44-36(43(30)63-48-41(59)40(58)39(57)33(25-56)62-48)38-37-45(67-34-14-10-9-13-32(34)54-38)31-24-35-49(6,7)66-51(46(31)60,52(35,37)65-44)21-17-28(5)47(61)53-22-23-55/h9-10,12-15,17-18,20,31,33,35,37,39-41,45,48,55-59H,11,16,19,21-25H2,1-8H3,(H,53,61)/t31?,33-,35?,37?,39-,40+,41-,45?,48+,50?,51?,52?/m1/s1
• InChIKey: CETFZLYEIQQWII-GWGBUMNPSA-N
• XLogP: 5.84
• TPSA: 205.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.15
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide?

The IUPAC name of N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide (CID 123952067) is N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide.

What is the SMILES notation for N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide?

The canonical SMILES for N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=Nc4ccccc4SC4C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C6(O3)C24)O1.

What is the InChIKey of N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide?

The InChIKey is CETFZLYEIQQWII-GWGBUMNPSA-N. The full InChI is InChI=1S/C52H64N2O12S/c1-26(2)12-11-19-50(8)20-18-30-42(64-50)29(16-15-27(3)4)44-36(43(30)63-48-41(59)40(58)39(57)33(25-56)62-48)38-37-45(67-34-14-10-9-13-32(34)54-38)31-24-35-49(6,7)66-51(46(31)60,52(35,37)65-44)21-17-28(5)47(61)53-22-23-55/h9-10,12-15,17-18,20,31,33,35,37,39-41,45,48,55-59H,11,16,19,21-25H2,1-8H3,(H,53,61)/t31?,33-,35?,37?,39-,40+,41-,45?,48+,50?,51?,52?/m1/s1.

What are the key properties of N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide?

N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide has a molecular weight of 941.15 g/mol, XLogP of 5.84, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-30-oxo-19-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,24,28-trioxa-9-thia-16-azaoctacyclo[15.11.1.12,7.01,5.08,29.010,15.018,27.020,25]triaconta-10,12,14,16,18,20(25),21,26-octaen-2-yl]but-2-enamide is sourced from PubChem (CID 123952067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).