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

C52H69N3O11 — CID 89409260

IUPACmethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OC(=O)CCC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H69N3O11/c1-31(2)12-11-19-50(8)20-18-35-44(64-50)34(14-13-32(3)4)46-40(45(35)63-39(57)16-15-38(56)54-24-22-53(9)23-25-54)43(58)41-42(55-26-28-62-29-27-55)36-30-37-49(6,7)66-51(47(36)59,52(37,41)65-46)21-17-33(5)48(60)61-10/h12-13,17-18,20,36-37,41-42H,11,14-16,19,21-30H2,1-10H3/b33-17-
InChIKeyIDZKIKYRZOAANZ-FZPRHHONSA-N
MW912.13 g/mol
LogP6.47
Rot. Bonds13

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

methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate (PubChem CID 89409260) has the molecular formula C52H69N3O11 and a molecular weight of 912.13 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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate
PubChem CID89409260
Molecular FormulaC52H69N3O11
Molecular Weight912.13 g/mol
Exact Mass911.49
IUPAC Namemethyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OC(=O)CCC(=O)N5CCN(C)CC5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
InChIInChI=1S/C52H69N3O11/c1-31(2)12-11-19-50(8)20-18-35-44(64-50)34(14-13-32(3)4)46-40(45(35)63-39(57)16-15-38(56)54-24-22-53(9)23-25-54)43(58)41-42(55-26-28-62-29-27-55)36-30-37-49(6,7)66-51(47(36)59,52(37,41)65-46)21-17-33(5)48(60)61-10/h12-13,17-18,20,36-37,41-42H,11,14-16,19,21-30H2,1-10H3/b33-17-
InChIKeyIDZKIKYRZOAANZ-FZPRHHONSA-N
XLogP6.47
TPSA150.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.13
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate (CID 89409260) is methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OC(=O)CCC(=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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate?
The InChIKey is IDZKIKYRZOAANZ-FZPRHHONSA-N. The full InChI is InChI=1S/C52H69N3O11/c1-31(2)12-11-19-50(8)20-18-35-44(64-50)34(14-13-32(3)4)46-40(45(35)63-39(57)16-15-38(56)54-24-22-53(9)23-25-54)43(58)41-42(55-26-28-62-29-27-55)36-30-37-49(6,7)66-51(47(36)59,52(37,41)65-46)21-17-33(5)48(60)61-10/h12-13,17-18,20,36-37,41-42H,11,14-16,19,21-30H2,1-10H3/b33-17-.
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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate?
methyl (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate has a molecular weight of 912.13 g/mol, XLogP of 6.47, 13 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)-12-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-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]but-2-enoate is sourced from PubChem (CID 89409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).