methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate

C50H50O10 — CID 78056187

About methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate

methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate (PubChem CID 78056187) has the molecular formula C50H50O10 and a molecular weight of 810.94 g/mol. Its IUPAC name is methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate
• PubChem CID: 78056187
• Molecular Formula: C50H50O10
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.34
• IUPAC Name: methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-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)c2c3c(c15)OC(=O)CC3=CC(C)(CCC=C(C)C)O2)c1ccccc1C4=O
• InChI: InChI=1S/C50H50O10/c1-24(2)13-12-19-48(8)23-27-21-33(51)56-43-34(27)41(58-48)30(17-16-25(3)4)42-37(43)44-38-35(36-39(52)28-14-10-11-15-29(28)40(36)57-44)31-22-32-47(6,7)60-49(45(31)53,50(32,38)59-42)20-18-26(5)46(54)55-9/h10-11,13-16,18,23,31-32,35H,12,17,19-22H2,1-9H3
• InChIKey: ZOKLYUGLLJUVLW-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate?

The IUPAC name of methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate (CID 78056187) is methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate.

What is the SMILES notation for methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate?

The canonical SMILES for methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-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)c2c3c(c15)OC(=O)CC3=CC(C)(CCC=C(C)C)O2)c1ccccc1C4=O.

What is the InChIKey of methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate?

The InChIKey is ZOKLYUGLLJUVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O10/c1-24(2)13-12-19-48(8)23-27-21-33(51)56-43-34(27)41(58-48)30(17-16-25(3)4)42-37(43)44-38-35(36-39(52)28-14-10-11-15-29(28)40(36)57-44)31-22-32-47(6,7)60-49(45(31)53,50(32,38)59-42)20-18-26(5)46(54)55-9/h10-11,13-16,18,23,31-32,35H,12,17,19-22H2,1-9H3.

What are the key properties of methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate?

methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate has a molecular weight of 810.94 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate is sourced from PubChem (CID 78056187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).