methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

C52H71N3O11 — CID 89410252

IUPACmethyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)CCC(=O)N5CCN(C)CC5)c1C(=O)C3C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C52H71N3O11/c1-31(2)12-11-19-50(8)20-18-36-45(65-50)35(14-13-32(3)4)47-41(46(36)64-40(57)16-15-39(56)54-24-22-53(9)23-25-54)44(58)42-43(55-26-28-63-29-27-55)37-30-38(33(5)6)52(42,66-47)51(61,48(37)59)21-17-34(7)49(60)62-10/h12-13,17-18,20,33,37-38,42-43,61H,11,14-16,19,21-30H2,1-10H3/b34-17-
InChIKeyVCGIUARVAZOVGZ-DLCNMLRHSA-N
MW914.15 g/mol
LogP6.31
Rot. Bonds14

About methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (PubChem CID 89410252) has the molecular formula C52H71N3O11 and a molecular weight of 914.15 g/mol. Its IUPAC name is methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
PubChem CID89410252
Molecular FormulaC52H71N3O11
Molecular Weight914.15 g/mol
Exact Mass913.51
IUPAC Namemethyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)CCC(=O)N5CCN(C)CC5)c1C(=O)C3C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C52H71N3O11/c1-31(2)12-11-19-50(8)20-18-36-45(65-50)35(14-13-32(3)4)47-41(46(36)64-40(57)16-15-39(56)54-24-22-53(9)23-25-54)44(58)42-43(55-26-28-63-29-27-55)37-30-38(33(5)6)52(42,66-47)51(61,48(37)59)21-17-34(7)49(60)62-10/h12-13,17-18,20,33,37-38,42-43,61H,11,14-16,19,21-30H2,1-10H3/b34-17-
InChIKeyVCGIUARVAZOVGZ-DLCNMLRHSA-N
XLogP6.31
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.15
LogP ≤ 56.31
H-Bond Donors ≤ 51
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)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (CID 89410252) is methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)CCC(=O)N5CCN(C)CC5)c1C(=O)C3C2N1CCOCC1)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The InChIKey is VCGIUARVAZOVGZ-DLCNMLRHSA-N. The full InChI is InChI=1S/C52H71N3O11/c1-31(2)12-11-19-50(8)20-18-36-45(65-50)35(14-13-32(3)4)47-41(46(36)64-40(57)16-15-39(56)54-24-22-53(9)23-25-54)44(58)42-43(55-26-28-63-29-27-55)37-30-38(33(5)6)52(42,66-47)51(61,48(37)59)21-17-34(7)49(60)62-10/h12-13,17-18,20,33,37-38,42-43,61H,11,14-16,19,21-30H2,1-10H3/b34-17-.
What are the key properties of methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate has a molecular weight of 914.15 g/mol, XLogP of 6.31, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-15-morpholin-4-yl-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 89410252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).