methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate

C42H51N5O7 — CID 46848198

IUPACmethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C4=NCOc5c6c(c(CC=C(C)C)c(c54)OC132)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C42H51N5O7/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)35-29-31(45-21-51-34(26)29)30-32(47-20-44-38(43)46-47)27-19-28-39(6,7)54-41(36(27)48,42(28,30)53-35)18-14-24(5)37(49)50-9/h11-12,14-15,17,20,27-28,30,32H,10,13,16,18-19,21H2,1-9H3,(H2,43,46)/b24-14-
InChIKeyFAOKXLVKSQOJSE-OYKKKHCWSA-N
MW737.90 g/mol
LogP6.68
Rot. Bonds9

About methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate (PubChem CID 46848198) has the molecular formula C42H51N5O7 and a molecular weight of 737.90 g/mol. Its IUPAC name is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate
PubChem CID46848198
Molecular FormulaC42H51N5O7
Molecular Weight737.90 g/mol
Exact Mass737.38
IUPAC Namemethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C4=NCOc5c6c(c(CC=C(C)C)c(c54)OC132)OC(C)(CCC=C(C)C)C=C6
InChIInChI=1S/C42H51N5O7/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)35-29-31(45-21-51-34(26)29)30-32(47-20-44-38(43)46-47)27-19-28-39(6,7)54-41(36(27)48,42(28,30)53-35)18-14-24(5)37(49)50-9/h11-12,14-15,17,20,27-28,30,32H,10,13,16,18-19,21H2,1-9H3,(H2,43,46)/b24-14-
InChIKeyFAOKXLVKSQOJSE-OYKKKHCWSA-N
XLogP6.68
TPSA149.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate (CID 46848198) is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C4=NCOc5c6c(c(CC=C(C)C)c(c54)OC132)OC(C)(CCC=C(C)C)C=C6.
What is the InChIKey of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate?
The InChIKey is FAOKXLVKSQOJSE-OYKKKHCWSA-N. The full InChI is InChI=1S/C42H51N5O7/c1-22(2)11-10-16-40(8)17-15-26-33(52-40)25(13-12-23(3)4)35-29-31(45-21-51-34(26)29)30-32(47-20-44-38(43)46-47)27-19-28-39(6,7)54-41(36(27)48,42(28,30)53-35)18-14-24(5)37(49)50-9/h11-12,14-15,17,20,27-28,30,32H,10,13,16,18-19,21H2,1-9H3,(H2,43,46)/b24-14-.
What are the key properties of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate has a molecular weight of 737.90 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-5,20,20-trimethyl-2-(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-17-oxo-4,10,19,23-tetraoxa-12-azaheptacyclo[11.10.1.116,21.03,8.09,24.014,22.018,22]pentacosa-1,3(8),6,9(24),12-pentaen-18-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 46848198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).