methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

C56H66N2O13 — CID 123404239

About methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 123404239) has the molecular formula C56H66N2O13 and a molecular weight of 975.14 g/mol. Its IUPAC name is methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
• PubChem CID: 123404239
• Molecular Formula: C56H66N2O13
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.46
• IUPAC Name: methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c14)C=CC(C)(CCC=C(C)C)O2
• InChI: InChI=1S/C56H66N2O13/c1-27(2)13-12-20-54(8)21-19-33-47(69-54)32(17-16-28(3)4)49-39(48(33)68-52-46(63)45(62)44(61)35(26-59)67-52)42-40-37(38-41(58(42)24-23-57)30-14-10-11-15-31(30)43(38)60)34-25-36-53(6,7)71-55(50(34)64,56(36,40)70-49)22-18-29(5)51(65)66-9/h10-11,13-16,18-19,21,34-37,44-46,52,59,61-63H,12,17,20,22-26,57H2,1-9H3/t34?,35-,36?,37?,44-,45+,46-,52+,54?,55?,56?/m0/s1
• InChIKey: LCCSOKIMNDWCLR-MNSIMIQHSA-N
• XLogP: 5.90
• TPSA: 216.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (CID 123404239) is methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c14)C=CC(C)(CCC=C(C)C)O2.

What is the InChIKey of methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

The InChIKey is LCCSOKIMNDWCLR-MNSIMIQHSA-N. The full InChI is InChI=1S/C56H66N2O13/c1-27(2)13-12-20-54(8)21-19-33-47(69-54)32(17-16-28(3)4)49-39(48(33)68-52-46(63)45(62)44(61)35(26-59)67-52)42-40-37(38-41(58(42)24-23-57)30-14-10-11-15-31(30)43(38)60)34-25-36-53(6,7)71-55(50(34)64,56(36,40)70-49)22-18-29(5)51(65)66-9/h10-11,13-16,18-19,21,34-37,44-46,52,59,61-63H,12,17,20,22-26,57H2,1-9H3/t34?,35-,36?,37?,44-,45+,46-,52+,54?,55?,56?/m0/s1.

What are the key properties of methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?

methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 975.14 g/mol, XLogP of 5.90, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[18-(2-aminoethyl)-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-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 123404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).