methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

C50H56N2O8 — CID 46849875

IUPACmethyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C50H56N2O8/c1-26(2)13-12-20-47(8)21-19-31-40(54)37-42(32(41(31)58-47)17-16-27(3)4)59-49-34-25-33(44(55)48(49,60-46(34,6)7)22-18-28(5)45(56)57-9)35-36-38(29-14-10-11-15-30(29)39(36)53)52-24-23-51-50(37,52)43(35)49/h10-11,13-16,18-19,21,33-35,43,51,54H,12,17,20,22-25H2,1-9H3/b28-18-
InChIKeyOOJHRDVGKUWPDK-VEILYXNESA-N
MW813.00 g/mol
LogP8.13
Rot. Bonds8

About methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (PubChem CID 46849875) has the molecular formula C50H56N2O8 and a molecular weight of 813.00 g/mol. Its IUPAC name is methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
PubChem CID46849875
Molecular FormulaC50H56N2O8
Molecular Weight813.00 g/mol
Exact Mass812.40
IUPAC Namemethyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C50H56N2O8/c1-26(2)13-12-20-47(8)21-19-31-40(54)37-42(32(41(31)58-47)17-16-27(3)4)59-49-34-25-33(44(55)48(49,60-46(34,6)7)22-18-28(5)45(56)57-9)35-36-38(29-14-10-11-15-30(29)39(36)53)52-24-23-51-50(37,52)43(35)49/h10-11,13-16,18-19,21,33-35,43,51,54H,12,17,20,22-25H2,1-9H3/b28-18-
InChIKeyOOJHRDVGKUWPDK-VEILYXNESA-N
XLogP8.13
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (CID 46849875) is methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(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(O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.
What is the InChIKey of methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
The InChIKey is OOJHRDVGKUWPDK-VEILYXNESA-N. The full InChI is InChI=1S/C50H56N2O8/c1-26(2)13-12-20-47(8)21-19-31-40(54)37-42(32(41(31)58-47)17-16-27(3)4)59-49-34-25-33(44(55)48(49,60-46(34,6)7)22-18-28(5)45(56)57-9)35-36-38(29-14-10-11-15-30(29)39(36)53)52-24-23-51-50(37,52)43(35)49/h10-11,13-16,18-19,21,33-35,43,51,54H,12,17,20,22-25H2,1-9H3/b28-18-.
What are the key properties of methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate has a molecular weight of 813.00 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[3-hydroxy-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(11),3,5,9,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 46849875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).