methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate

C49H53NO8 — CID 71261112

IUPACmethyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H53NO8/c1-25(2)14-13-21-47(8)22-20-30-41(52)36-39-37-34(35-38(50(39)9)28-15-11-12-16-29(28)40(35)51)32-24-33-46(6,7)58-48(44(32)53,23-19-27(5)45(54)55-10)49(33,37)57-43(36)31(42(30)56-47)18-17-26(3)4/h11-12,14-17,19-20,22,32-34,52H,13,18,21,23-24H2,1-10H3/b27-19-
InChIKeyBUODDPZQNWOGTO-DIBXZPPDSA-N
MW783.96 g/mol
LogP9.10
Rot. Bonds8

About methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261112) has the molecular formula C49H53NO8 and a molecular weight of 783.96 g/mol. Its IUPAC name is methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate
PubChem CID71261112
Molecular FormulaC49H53NO8
Molecular Weight783.96 g/mol
Exact Mass783.38
IUPAC Namemethyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C49H53NO8/c1-25(2)14-13-21-47(8)22-20-30-41(52)36-39-37-34(35-38(50(39)9)28-15-11-12-16-29(28)40(35)51)32-24-33-46(6,7)58-48(44(32)53,23-19-27(5)45(54)55-10)49(33,37)57-43(36)31(42(30)56-47)18-17-26(3)4/h11-12,14-17,19-20,22,32-34,52H,13,18,21,23-24H2,1-10H3/b27-19-
InChIKeyBUODDPZQNWOGTO-DIBXZPPDSA-N
XLogP9.10
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-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-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate (CID 71261112) is methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is BUODDPZQNWOGTO-DIBXZPPDSA-N. The full InChI is InChI=1S/C49H53NO8/c1-25(2)14-13-21-47(8)22-20-30-41(52)36-39-37-34(35-38(50(39)9)28-15-11-12-16-29(28)40(35)51)32-24-33-46(6,7)58-48(44(32)53,23-19-27(5)45(54)55-10)49(33,37)57-43(36)31(42(30)56-47)18-17-26(3)4/h11-12,14-17,19-20,22,32-34,52H,13,18,21,23-24H2,1-10H3/b27-19-.
What are the key properties of methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 783.96 g/mol, XLogP of 9.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[21-hydroxy-4,4,18,25-tetramethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-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(29),21,23,27-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).