methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate

C52H56N2O9 — CID 71261205

IUPACmethyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C52H56N2O9/c1-26(2)13-12-19-50(8)25-29-23-35(55)60-46-36(29)44(61-50)32(17-16-27(3)4)45-39(46)42-40-37(38-41(54(42)22-21-53)30-14-10-11-15-31(30)43(38)56)33-24-34-49(6,7)63-51(47(33)57,52(34,40)62-45)20-18-28(5)48(58)59-9/h10-11,13-16,18,25,33-34,37H,12,17,19-24,53H2,1-9H3/b28-18-
InChIKeyNLGQKRMFKAOVPK-VEILYXNESA-N
MW853.02 g/mol
LogP8.40
Rot. Bonds10

About methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate

methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate (PubChem CID 71261205) has the molecular formula C52H56N2O9 and a molecular weight of 853.02 g/mol. Its IUPAC name is methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate
PubChem CID71261205
Molecular FormulaC52H56N2O9
Molecular Weight853.02 g/mol
Exact Mass852.40
IUPAC Namemethyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C52H56N2O9/c1-26(2)13-12-19-50(8)25-29-23-35(55)60-46-36(29)44(61-50)32(17-16-27(3)4)45-39(46)42-40-37(38-41(54(42)22-21-53)30-14-10-11-15-31(30)43(38)56)33-24-34-49(6,7)63-51(47(33)57,52(34,40)62-45)20-18-28(5)48(58)59-9/h10-11,13-16,18,25,33-34,37H,12,17,19-24,53H2,1-9H3/b28-18-
InChIKeyNLGQKRMFKAOVPK-VEILYXNESA-N
XLogP8.40
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 58.40
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)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate (CID 71261205) is methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c3c(c14)OC(=O)CC3=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate?
The InChIKey is NLGQKRMFKAOVPK-VEILYXNESA-N. The full InChI is InChI=1S/C52H56N2O9/c1-26(2)13-12-19-50(8)25-29-23-35(55)60-46-36(29)44(61-50)32(17-16-27(3)4)45-39(46)42-40-37(38-41(54(42)22-21-53)30-14-10-11-15-31(30)43(38)56)33-24-34-49(6,7)63-51(47(33)57,52(34,40)62-45)20-18-28(5)48(58)59-9/h10-11,13-16,18,25,33-34,37H,12,17,19-24,53H2,1-9H3/b28-18-.
What are the key properties of methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate?
methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate has a molecular weight of 853.02 g/mol, XLogP of 8.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[18-(2-aminoethyl)-4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,22,28,32-tetraoxa-18-azadecacyclo[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]-2-methylbut-2-enoate is sourced from PubChem (CID 71261205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).