methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

C47H64N4O10 — CID 89409202

IUPACmethyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESC=C(N)C(/C(N)=N\O)C1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(OCCNCCO)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C47H64N4O10/c1-25(2)12-11-17-45(9)18-16-30-38(59-45)29(14-13-26(3)4)40-35(39(30)58-23-21-50-20-22-52)37(53)36-34(33(28(6)48)42(49)51-56)31-24-32-44(7,8)61-46(41(31)54,47(32,36)60-40)19-15-27(5)43(55)57-10/h12-13,15-16,18,31-34,36,50,52,56H,6,11,14,17,19-24,48H2,1-5,7-10H3,(H2,49,51)/b27-15-
InChIKeyZLVSHKKGWOYMDY-DICXZTSXSA-N
MW845.05 g/mol
LogP5.72
Rot. Bonds17

About methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 89409202) has the molecular formula C47H64N4O10 and a molecular weight of 845.05 g/mol. Its IUPAC name is methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
PubChem CID89409202
Molecular FormulaC47H64N4O10
Molecular Weight845.05 g/mol
Exact Mass844.46
IUPAC Namemethyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
SMILESC=C(N)C(/C(N)=N\O)C1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(OCCNCCO)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C47H64N4O10/c1-25(2)12-11-17-45(9)18-16-30-38(59-45)29(14-13-26(3)4)40-35(39(30)58-23-21-50-20-22-52)37(53)36-34(33(28(6)48)42(49)51-56)31-24-32-44(7,8)61-46(41(31)54,47(32,36)60-40)19-15-27(5)43(55)57-10/h12-13,15-16,18,31-34,36,50,52,56H,6,11,14,17,19-24,48H2,1-5,7-10H3,(H2,49,51)/b27-15-
InChIKeyZLVSHKKGWOYMDY-DICXZTSXSA-N
XLogP5.72
TPSA214.25 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.05
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (CID 89409202) is methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is C=C(N)C(/C(N)=N\O)C1C2CC3C(C)(C)OC(C/C=C(/C)C(=O)OC)(C2=O)C32Oc3c(CC=C(C)C)c4c(c(OCCNCCO)c3C(=O)C12)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
The InChIKey is ZLVSHKKGWOYMDY-DICXZTSXSA-N. The full InChI is InChI=1S/C47H64N4O10/c1-25(2)12-11-17-45(9)18-16-30-38(59-45)29(14-13-26(3)4)40-35(39(30)58-23-21-50-20-22-52)37(53)36-34(33(28(6)48)42(49)51-56)31-24-32-44(7,8)61-46(41(31)54,47(32,36)60-40)19-15-27(5)43(55)57-10/h12-13,15-16,18,31-34,36,50,52,56H,6,11,14,17,19-24,48H2,1-5,7-10H3,(H2,49,51)/b27-15-.
What are the key properties of methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 845.05 g/mol, XLogP of 5.72, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[16-[(1E)-1,3-diamino-1-hydroxyiminobut-3-en-2-yl]-12-[2-(2-hydroxyethylamino)ethoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 89409202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).