methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate

C52H56N2O9 — CID 71261216

IUPACmethyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(c(CC=C(C)C)c6c7c4OC(=O)CC7=CC(C)(CCC=C(C)C)O6)OC32C15
InChIInChI=1S/C52H56N2O9/c1-26(2)13-12-19-49(8)25-29-23-35(55)60-44-36(29)42(61-49)32(17-16-27(3)4)43-39(44)52-45-37(38-40(54(52)22-21-53-52)30-14-10-11-15-31(30)41(38)56)33-24-34-48(6,7)63-50(46(33)57,51(34,45)62-43)20-18-28(5)47(58)59-9/h10-11,13-16,18,25,33-34,37,45,53H,12,17,19-24H2,1-9H3/b28-18-
InChIKeyLEJWSZPCYFJNDB-VEILYXNESA-N
MW853.02 g/mol
LogP8.10
Rot. Bonds8

About methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate

methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate (PubChem CID 71261216) has the molecular formula C52H56N2O9 and a molecular weight of 853.02 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate
PubChem CID71261216
Molecular FormulaC52H56N2O9
Molecular Weight853.02 g/mol
Exact Mass852.40
IUPAC Namemethyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(c(CC=C(C)C)c6c7c4OC(=O)CC7=CC(C)(CCC=C(C)C)O6)OC32C15
InChIInChI=1S/C52H56N2O9/c1-26(2)13-12-19-49(8)25-29-23-35(55)60-44-36(29)42(61-49)32(17-16-27(3)4)43-39(44)52-45-37(38-40(54(52)22-21-53-52)30-14-10-11-15-31(30)41(38)56)33-24-34-48(6,7)63-50(46(33)57,51(34,45)62-43)20-18-28(5)47(58)59-9/h10-11,13-16,18,25,33-34,37,45,53H,12,17,19-24H2,1-9H3/b28-18-
InChIKeyLEJWSZPCYFJNDB-VEILYXNESA-N
XLogP8.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 58.10
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate (CID 71261216) is methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(c(CC=C(C)C)c6c7c4OC(=O)CC7=CC(C)(CCC=C(C)C)O6)OC32C15.
What is the InChIKey of methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate?
The InChIKey is LEJWSZPCYFJNDB-VEILYXNESA-N. The full InChI is InChI=1S/C52H56N2O9/c1-26(2)13-12-19-49(8)25-29-23-35(55)60-44-36(29)42(61-49)32(17-16-27(3)4)43-39(44)52-45-37(38-40(54(52)22-21-53-52)30-14-10-11-15-31(30)41(38)56)33-24-34-48(6,7)63-50(46(33)57,51(34,45)62-43)20-18-28(5)47(58)59-9/h10-11,13-16,18,25,33-34,37,45,53H,12,17,19-24H2,1-9H3/b28-18-.
What are the key properties of methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate has a molecular weight of 853.02 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[9,18,18-trimethyl-12-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-5,24,37-trioxo-4,10,14,17-tetraoxa-32,35-diazaundecacyclo[20.13.1.13,7.116,21.01,32.02,13.015,19.015,36.023,31.025,30.011,38]octatriaconta-2(13),3(38),7,11,23(31),25,27,29-octaen-16-yl]but-2-enoate is sourced from PubChem (CID 71261216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).