methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate

C57H66N2O11 — CID 89410168

IUPACmethyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-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)c1C1=C3C2C2=C(O1)c1ccccc1C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C57H66N2O11/c1-31(2)14-13-23-55(8)24-22-38-48(69-55)37(18-17-32(3)4)51-45(50(38)67-42(61)20-19-41(60)59-28-26-58(9)27-29-59)52-46-43(44-47(62)35-15-11-12-16-36(35)49(44)68-52)39-30-40(33(5)6)57(46,70-51)56(65,53(39)63)25-21-34(7)54(64)66-10/h11-12,14-17,21-22,24,33,39-40,43,65H,13,18-20,23,25-30H2,1-10H3/b34-21-
InChIKeyOYDNUXHVYUEUJL-ZXSNDDASSA-N
MW955.16 g/mol
LogP8.78
Rot. Bonds13

About methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate

methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate (PubChem CID 89410168) has the molecular formula C57H66N2O11 and a molecular weight of 955.16 g/mol. Its IUPAC name is methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate
PubChem CID89410168
Molecular FormulaC57H66N2O11
Molecular Weight955.16 g/mol
Exact Mass954.47
IUPAC Namemethyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-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)c1C1=C3C2C2=C(O1)c1ccccc1C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C57H66N2O11/c1-31(2)14-13-23-55(8)24-22-38-48(69-55)37(18-17-32(3)4)51-45(50(38)67-42(61)20-19-41(60)59-28-26-58(9)27-29-59)52-46-43(44-47(62)35-15-11-12-16-36(35)49(44)68-52)39-30-40(33(5)6)57(46,70-51)56(65,53(39)63)25-21-34(7)54(64)66-10/h11-12,14-17,21-22,24,33,39-40,43,65H,13,18-20,23,25-30H2,1-10H3/b34-21-
InChIKeyOYDNUXHVYUEUJL-ZXSNDDASSA-N
XLogP8.78
TPSA158.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.16
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate (CID 89410168) is methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-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)c1C1=C3C2C2=C(O1)c1ccccc1C2=O)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
The InChIKey is OYDNUXHVYUEUJL-ZXSNDDASSA-N. The full InChI is InChI=1S/C57H66N2O11/c1-31(2)14-13-23-55(8)24-22-38-48(69-55)37(18-17-32(3)4)51-45(50(38)67-42(61)20-19-41(60)59-28-26-58(9)27-29-59)52-46-43(44-47(62)35-15-11-12-16-36(35)49(44)68-52)39-30-40(33(5)6)57(46,70-51)56(65,53(39)63)25-21-34(7)54(64)66-10/h11-12,14-17,21-22,24,33,39-40,43,65H,13,18-20,23,25-30H2,1-10H3/b34-21-.
What are the key properties of methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate has a molecular weight of 955.16 g/mol, XLogP of 8.78, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[27-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-11-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]oxy-22,26-dioxo-28-propan-2-yl-2,6,14-trioxaoctacyclo[23.2.2.11,13.03,12.05,10.015,23.016,21.024,30]triaconta-3,5(10),8,11,13(30),15(23),16,18,20-nonaen-27-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 89410168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).