methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate

C44H59N2O12P — CID 58142956

IUPACmethyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
SMILESCNC12CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C1=O)C31Oc3c(CC=C(C)C)c4c(c(OP(=O)(O)O)c3C(=O)C1C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H59N2O12P/c1-25(2)12-11-17-41(8)18-16-29-34(55-41)28(14-13-26(3)4)35-31(36(29)57-59(50,51)52)33(47)32-37(46-20-22-54-23-21-46)42(45-9)24-30-40(6,7)58-43(39(42)49,44(30,32)56-35)19-15-27(5)38(48)53-10/h12-13,15-16,18,30,32,37,45H,11,14,17,19-24H2,1-10H3,(H2,50,51,52)/b27-15-
InChIKeyLRCCFLDMRIRERA-DICXZTSXSA-N
MW838.93 g/mol
LogP5.83
Rot. Bonds12

About methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate

methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate (PubChem CID 58142956) has the molecular formula C44H59N2O12P and a molecular weight of 838.93 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
PubChem CID58142956
Molecular FormulaC44H59N2O12P
Molecular Weight838.93 g/mol
Exact Mass838.38
IUPAC Namemethyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate
SMILESCNC12CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C1=O)C31Oc3c(CC=C(C)C)c4c(c(OP(=O)(O)O)c3C(=O)C1C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H59N2O12P/c1-25(2)12-11-17-41(8)18-16-29-34(55-41)28(14-13-26(3)4)35-31(36(29)57-59(50,51)52)33(47)32-37(46-20-22-54-23-21-46)42(45-9)24-30-40(6,7)58-43(39(42)49,44(30,32)56-35)19-15-27(5)38(48)53-10/h12-13,15-16,18,30,32,37,45H,11,14,17,19-24H2,1-10H3,(H2,50,51,52)/b27-15-
InChIKeyLRCCFLDMRIRERA-DICXZTSXSA-N
XLogP5.83
TPSA179.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.93
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate (CID 58142956) is methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate is CNC12CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C1=O)C31Oc3c(CC=C(C)C)c4c(c(OP(=O)(O)O)c3C(=O)C1C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?
The InChIKey is LRCCFLDMRIRERA-DICXZTSXSA-N. The full InChI is InChI=1S/C44H59N2O12P/c1-25(2)12-11-17-41(8)18-16-29-34(55-41)28(14-13-26(3)4)35-31(36(29)57-59(50,51)52)33(47)32-37(46-20-22-54-23-21-46)42(45-9)24-30-40(6,7)58-43(39(42)49,44(30,32)56-35)19-15-27(5)38(48)53-10/h12-13,15-16,18,30,32,37,45H,11,14,17,19-24H2,1-10H3,(H2,50,51,52)/b27-15-.
What are the key properties of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate?
methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate has a molecular weight of 838.93 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-17-(methylamino)-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enoate is sourced from PubChem (CID 58142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).