methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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

C46H62N2O10 — CID 71262517

IUPACmethyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C46H62N2O10/c1-27(2)11-10-16-44(8)17-15-31-38(56-44)30(13-12-28(3)4)40-34(39(31)55-26-47-19-22-49)37(50)35-36(48-20-23-54-24-21-48)32-25-33-43(6,7)58-45(41(32)51,46(33,35)57-40)18-14-29(5)42(52)53-9/h11-12,14-15,17,32-33,35-36,47,49H,10,13,16,18-26H2,1-9H3/b29-14-
InChIKeyXWRIVMJSHHJVIC-NUJZUDFISA-N
MW803.01 g/mol
LogP5.93
Rot. Bonds14

About methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 71262517) has the molecular formula C46H62N2O10 and a molecular weight of 803.01 g/mol. Its IUPAC name is methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 CID71262517
Molecular FormulaC46H62N2O10
Molecular Weight803.01 g/mol
Exact Mass802.44
IUPAC Namemethyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C46H62N2O10/c1-27(2)11-10-16-44(8)17-15-31-38(56-44)30(13-12-28(3)4)40-34(39(31)55-26-47-19-22-49)37(50)35-36(48-20-23-54-24-21-48)32-25-33-43(6,7)58-45(41(32)51,46(33,35)57-40)18-14-29(5)42(52)53-9/h11-12,14-15,17,32-33,35-36,47,49H,10,13,16,18-26H2,1-9H3/b29-14-
InChIKeyXWRIVMJSHHJVIC-NUJZUDFISA-N
XLogP5.93
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 71262517) is methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OCNCCO)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 XWRIVMJSHHJVIC-NUJZUDFISA-N. The full InChI is InChI=1S/C46H62N2O10/c1-27(2)11-10-16-44(8)17-15-31-38(56-44)30(13-12-28(3)4)40-34(39(31)55-26-47-19-22-49)37(50)35-36(48-20-23-54-24-21-48)32-25-33-43(6,7)58-45(41(32)51,46(33,35)57-40)18-14-29(5)42(52)53-9/h11-12,14-15,17,32-33,35-36,47,49H,10,13,16,18-26H2,1-9H3/b29-14-.
What are the key properties of methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 803.01 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[12-[(2-hydroxyethylamino)methoxy]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-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 71262517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).