N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide

C55H64N2O13 — CID 123838749

About N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide

N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide (PubChem CID 123838749) has the molecular formula C55H64N2O13 and a molecular weight of 961.12 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide
• PubChem CID: 123838749
• Molecular Formula: C55H64N2O13
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.44
• IUPAC Name: N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-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=C4C(C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1
• InChI: InChI=1S/C55H64N2O13/c1-26(2)12-11-19-53(8)20-18-32-46(68-53)31(16-15-27(3)4)48-38(47(32)67-51-45(63)44(62)43(61)34(25-59)66-51)41-39-36(37-40(57-41)29-13-9-10-14-30(29)42(37)60)33-24-35-52(6,7)70-54(49(33)64,55(35,39)69-48)21-17-28(5)50(65)56-22-23-58/h9-10,12-15,17-18,20,33-37,43-45,51,58-59,61-63H,11,16,19,21-25H2,1-8H3,(H,56,65)/t33?,34-,35?,36?,37?,43-,44+,45-,51+,53?,54?,55?/m0/s1
• InChIKey: MKHVUSPMLTUEMJ-VNDWYJKKSA-N
• XLogP: 5.27
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}, {'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-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The IUPAC name of N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide (CID 123838749) is N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide.

What is the SMILES notation for N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The canonical SMILES for N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-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=C4C(C5CC6C(C)(C)OC(CC=C(C)C(=O)NCCO)(C5=O)C46O3)C3C(=O)c4ccccc4C3=N2)O1.

What is the InChIKey of N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

The InChIKey is MKHVUSPMLTUEMJ-VNDWYJKKSA-N. The full InChI is InChI=1S/C55H64N2O13/c1-26(2)12-11-19-53(8)20-18-32-46(68-53)31(16-15-27(3)4)48-38(47(32)67-51-45(63)44(62)43(61)34(25-59)66-51)41-39-36(37-40(57-41)29-13-9-10-14-30(29)42(37)60)33-24-35-52(6,7)70-54(49(33)64,55(35,39)69-48)21-17-28(5)50(65)56-22-23-58/h9-10,12-15,17-18,20,33-37,43-45,51,58-59,61-63H,11,16,19,21-25H2,1-8H3,(H,56,65)/t33?,34-,35?,36?,37?,43-,44+,45-,51+,53?,54?,55?/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide?

N-(2-hydroxyethyl)-2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide has a molecular weight of 961.12 g/mol, XLogP of 5.27, 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-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enamide is sourced from PubChem (CID 123838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).