methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

C51H58N2O8 — CID 71261214

About methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (PubChem CID 71261214) has the molecular formula C51H58N2O8 and a molecular weight of 827.03 g/mol. Its IUPAC name is methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• PubChem CID: 71261214
• Molecular Formula: C51H58N2O8
• Molecular Weight: 827.03 g/mol
• Exact Mass: 826.42
• IUPAC Name: methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OC)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
• InChI: InChI=1S/C51H58N2O8/c1-27(2)14-13-21-48(8)22-20-33-41(59-48)32(18-17-28(3)4)43-38(42(33)57-9)51-44-36(37-39(53(51)25-24-52-51)30-15-11-12-16-31(30)40(37)54)34-26-35-47(6,7)61-49(45(34)55,50(35,44)60-43)23-19-29(5)46(56)58-10/h11-12,14-17,19-20,22,34-36,44,52H,13,18,21,23-26H2,1-10H3/b29-19-
• InChIKey: QRHVPVJJIJFGPX-CEUNXORHSA-N
• XLogP: 8.43
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.03
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (CID 71261214) is methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OC)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.

What is the InChIKey of methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The InChIKey is QRHVPVJJIJFGPX-CEUNXORHSA-N. The full InChI is InChI=1S/C51H58N2O8/c1-27(2)14-13-21-48(8)22-20-33-41(59-48)32(18-17-28(3)4)43-38(42(33)57-9)51-44-36(37-39(53(51)25-24-52-51)30-15-11-12-16-31(30)40(37)54)34-26-35-47(6,7)61-49(45(34)55,50(35,44)60-43)23-19-29(5)46(56)58-10/h11-12,14-17,19-20,22,34-36,44,52H,13,18,21,23-26H2,1-10H3/b29-19-.

What are the key properties of methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate has a molecular weight of 827.03 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[3-methoxy-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).