methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate

C54H60O14 — CID 123792167

About methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate

methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate (PubChem CID 123792167) has the molecular formula C54H60O14 and a molecular weight of 933.06 g/mol. Its IUPAC name is methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate
• PubChem CID: 123792167
• Molecular Formula: C54H60O14
• Molecular Weight: 933.06 g/mol
• Exact Mass: 932.40
• IUPAC Name: methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(OC5=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c15)C=CC(C)(CCC=C(C)C)O2)c1ccccc1C4=O
• InChI: InChI=1S/C54H60O14/c1-25(2)13-12-20-52(8)21-19-31-43(66-52)30(17-16-26(3)4)46-37(45(31)65-50-42(59)41(58)40(57)33(24-55)63-50)47-38-35(36-39(56)28-14-10-11-15-29(28)44(36)64-47)32-23-34-51(6,7)68-53(48(32)60,54(34,38)67-46)22-18-27(5)49(61)62-9/h10-11,13-16,18-19,21,32-35,40-42,50,55,57-59H,12,17,20,22-24H2,1-9H3/t32?,33-,34?,35?,40-,41+,42-,50+,52?,53?,54?/m1/s1
• InChIKey: ZIGFDYMQBMISMQ-KOQDVXKOSA-N
• XLogP: 6.66
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.06
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
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 methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate?

The IUPAC name of methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate (CID 123792167) is methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate.

What is the SMILES notation for methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate?

The canonical SMILES for methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(OC5=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c15)C=CC(C)(CCC=C(C)C)O2)c1ccccc1C4=O.

What is the InChIKey of methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate?

The InChIKey is ZIGFDYMQBMISMQ-KOQDVXKOSA-N. The full InChI is InChI=1S/C54H60O14/c1-25(2)13-12-20-52(8)21-19-31-43(66-52)30(17-16-26(3)4)46-37(45(31)65-50-42(59)41(58)40(57)33(24-55)63-50)47-38-35(36-39(56)28-14-10-11-15-29(28)44(36)64-47)32-23-34-51(6,7)68-53(48(32)60,54(34,38)67-46)22-18-27(5)49(61)62-9/h10-11,13-16,18-19,21,32-35,40-42,50,55,57-59H,12,17,20,22-24H2,1-9H3/t32?,33-,34?,35?,40-,41+,42-,50+,52?,53?,54?/m1/s1.

What are the key properties of methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate?

methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate has a molecular weight of 933.06 g/mol, XLogP of 6.66, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[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]but-2-enoate is sourced from PubChem (CID 123792167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).