methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate

C50H57N2O11P — CID 46849876

IUPACmethyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OP(=O)(O)O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C50H57N2O11P/c1-26(2)13-12-20-47(8)21-19-32-40(60-47)31(17-16-27(3)4)41-37(42(32)62-64(56,57)58)50-43-35(36-38(52(50)24-23-51-50)29-14-10-11-15-30(29)39(36)53)33-25-34-46(6,7)63-48(44(33)54,49(34,43)61-41)22-18-28(5)45(55)59-9/h10-11,13-16,18-19,21,33-35,43,51H,12,17,20,22-25H2,1-9H3,(H2,56,57,58)/b28-18-
InChIKeyIHNQELUUJPVLAH-VEILYXNESA-N
MW892.98 g/mol
LogP7.90
Rot. Bonds10

About methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate

methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate (PubChem CID 46849876) has the molecular formula C50H57N2O11P and a molecular weight of 892.98 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate
PubChem CID46849876
Molecular FormulaC50H57N2O11P
Molecular Weight892.98 g/mol
Exact Mass892.37
IUPAC Namemethyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OP(=O)(O)O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C50H57N2O11P/c1-26(2)13-12-20-47(8)21-19-32-40(60-47)31(17-16-27(3)4)41-37(42(32)62-64(56,57)58)50-43-35(36-38(52(50)24-23-51-50)29-14-10-11-15-30(29)39(36)53)33-25-34-46(6,7)63-48(44(33)54,49(34,43)61-41)22-18-28(5)45(55)59-9/h10-11,13-16,18-19,21,33-35,43,51H,12,17,20,22-25H2,1-9H3,(H2,56,57,58)/b28-18-
InChIKeyIHNQELUUJPVLAH-VEILYXNESA-N
XLogP7.90
TPSA170.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate (CID 46849876) is methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(OP(=O)(O)O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.
What is the InChIKey of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate?
The InChIKey is IHNQELUUJPVLAH-VEILYXNESA-N. The full InChI is InChI=1S/C50H57N2O11P/c1-26(2)13-12-20-47(8)21-19-32-40(60-47)31(17-16-27(3)4)41-37(42(32)62-64(56,57)58)50-43-35(36-38(52(50)24-23-51-50)29-14-10-11-15-30(29)39(36)53)33-25-34-46(6,7)63-48(44(33)54,49(34,43)61-41)22-18-28(5)45(55)59-9/h10-11,13-16,18-19,21,33-35,43,51H,12,17,20,22-25H2,1-9H3,(H2,56,57,58)/b28-18-.
What are the key properties of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate?
methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate has a molecular weight of 892.98 g/mol, XLogP of 7.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-phosphonooxy-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]but-2-enoate is sourced from PubChem (CID 46849876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).