methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

C50H57N2O11P — CID 71261204

IUPACmethyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-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)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C50H57N2O11P/c1-26(2)13-12-20-48(8)21-19-32-42(60-48)31(17-16-27(3)4)43-37(44(32)62-64(56,57)58)40-38-35(36-39(52(40)24-23-51)29-14-10-11-15-30(29)41(36)53)33-25-34-47(6,7)63-49(45(33)54,50(34,38)61-43)22-18-28(5)46(55)59-9/h10-11,13-16,18-19,21,33-35H,12,17,20,22-25,51H2,1-9H3,(H2,56,57,58)/b28-18-
InChIKeyPZZRXRBWERQKIT-VEILYXNESA-N
MW892.98 g/mol
LogP8.19
Rot. Bonds12

About methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261204) has the molecular formula C50H57N2O11P and a molecular weight of 892.98 g/mol. Its IUPAC name is methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
PubChem CID71261204
Molecular FormulaC50H57N2O11P
Molecular Weight892.98 g/mol
Exact Mass892.37
IUPAC Namemethyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-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)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C50H57N2O11P/c1-26(2)13-12-20-48(8)21-19-32-42(60-48)31(17-16-27(3)4)43-37(44(32)62-64(56,57)58)40-38-35(36-39(52(40)24-23-51)29-14-10-11-15-30(29)41(36)53)33-25-34-47(6,7)63-49(45(33)54,50(34,38)61-43)22-18-28(5)46(55)59-9/h10-11,13-16,18-19,21,33-35H,12,17,20,22-25,51H2,1-9H3,(H2,56,57,58)/b28-18-
InChIKeyPZZRXRBWERQKIT-VEILYXNESA-N
XLogP8.19
TPSA184.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 58.19
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)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-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)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (CID 71261204) is methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-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)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is PZZRXRBWERQKIT-VEILYXNESA-N. The full InChI is InChI=1S/C50H57N2O11P/c1-26(2)13-12-20-48(8)21-19-32-42(60-48)31(17-16-27(3)4)43-37(44(32)62-64(56,57)58)40-38-35(36-39(52(40)24-23-51)29-14-10-11-15-30(29)41(36)53)33-25-34-47(6,7)63-49(45(33)54,50(34,38)61-43)22-18-28(5)46(55)59-9/h10-11,13-16,18-19,21,33-35H,12,17,20,22-25,51H2,1-9H3,(H2,56,57,58)/b28-18-.
What are the key properties of methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 892.98 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-phosphonooxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).