methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate

C52H70N4O10 — CID 89409275

IUPACmethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OC(=O)CC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H70N4O10/c1-31(2)13-12-18-50(8)19-17-35-44(64-50)34(15-14-32(3)4)46-40(45(35)63-39(58)30-38(57)55-25-21-53(9)22-26-55)43(59)41-42(56-27-23-54(10)24-28-56)36-29-37-49(6,7)66-51(47(36)60,52(37,41)65-46)20-16-33(5)48(61)62-11/h13-14,16-17,19,36-37,41-42H,12,15,18,20-30H2,1-11H3/b33-16-
InChIKeyGRICSCCNJSMHQK-BJUCDSOZSA-N
MW911.15 g/mol
LogP6.00
Rot. Bonds12

About methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate

methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate (PubChem CID 89409275) has the molecular formula C52H70N4O10 and a molecular weight of 911.15 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate
PubChem CID89409275
Molecular FormulaC52H70N4O10
Molecular Weight911.15 g/mol
Exact Mass910.51
IUPAC Namemethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OC(=O)CC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H70N4O10/c1-31(2)13-12-18-50(8)19-17-35-44(64-50)34(15-14-32(3)4)46-40(45(35)63-39(58)30-38(57)55-25-21-53(9)22-26-55)43(59)41-42(56-27-23-54(10)24-28-56)36-29-37-49(6,7)66-51(47(36)60,52(37,41)65-46)20-16-33(5)48(61)62-11/h13-14,16-17,19,36-37,41-42H,12,15,18,20-30H2,1-11H3/b33-16-
InChIKeyGRICSCCNJSMHQK-BJUCDSOZSA-N
XLogP6.00
TPSA144.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]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-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate (CID 89409275) is methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCN(C)CC1)C1C(=O)c4c(OC(=O)CC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.
What is the InChIKey of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate?
The InChIKey is GRICSCCNJSMHQK-BJUCDSOZSA-N. The full InChI is InChI=1S/C52H70N4O10/c1-31(2)13-12-18-50(8)19-17-35-44(64-50)34(15-14-32(3)4)46-40(45(35)63-39(58)30-38(57)55-25-21-53(9)22-26-55)43(59)41-42(56-27-23-54(10)24-28-56)36-29-37-49(6,7)66-51(47(36)60,52(37,41)65-46)20-16-33(5)48(61)62-11/h13-14,16-17,19,36-37,41-42H,12,15,18,20-30H2,1-11H3/b33-16-.
What are the key properties of methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate?
methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate has a molecular weight of 911.15 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-12-[3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]oxy-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]but-2-enoate is sourced from PubChem (CID 89409275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).