methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

C52H57ClN2O9 — CID 123718257

IUPACmethyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)CCl)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C52H57ClN2O9/c1-27(2)13-12-20-50(8)21-19-33-44(62-50)32(17-16-28(3)4)46-39(45(33)61-36(56)26-53)42-40-37(38-41(55(42)24-23-54)30-14-10-11-15-31(30)43(38)57)34-25-35-49(6,7)64-51(47(34)58,52(35,40)63-46)22-18-29(5)48(59)60-9/h10-11,13-16,18-19,21,34-35,37H,12,17,20,22-26,54H2,1-9H3
InChIKeyFNUWODQWABMSTK-UHFFFAOYSA-N
MW889.49 g/mol
LogP8.87
Rot. Bonds12

About methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 123718257) has the molecular formula C52H57ClN2O9 and a molecular weight of 889.49 g/mol. Its IUPAC name is methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
PubChem CID123718257
Molecular FormulaC52H57ClN2O9
Molecular Weight889.49 g/mol
Exact Mass888.38
IUPAC Namemethyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)CCl)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C52H57ClN2O9/c1-27(2)13-12-20-50(8)21-19-33-44(62-50)32(17-16-28(3)4)46-39(45(33)61-36(56)26-53)42-40-37(38-41(55(42)24-23-54)30-14-10-11-15-31(30)43(38)57)34-25-35-49(6,7)64-51(47(34)58,52(35,40)63-46)22-18-29(5)48(59)60-9/h10-11,13-16,18-19,21,34-35,37H,12,17,20,22-26,54H2,1-9H3
InChIKeyFNUWODQWABMSTK-UHFFFAOYSA-N
XLogP8.87
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate with MolForge

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Related Compounds

methyl 4-[18-(2-aminoethyl)-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 123404239
[(5R,7S)-18-(2-aminoethyl)-2-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-21-yl] 4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
CID 89409249
methyl 2-methyl-4-[4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-21-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,18,26,30-tetraoxanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]but-2-enoate
CID 123792167
methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
CID 71261105
methyl 4-[12-(2-chloroacetyl)oxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-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 123746834
[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-11-yl] 2-chloroacetate
CID 89409315
methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
CID 71261139
methyl (Z)-2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate
CID 71261175
methyl 2-methyl-4-[4,4,27-trimethyl-30-(3-methylbut-2-enyl)-27-(4-methylpent-3-enyl)-10,23,35-trioxo-3,18,22,28,32-pentaoxadecacyclo[17.13.1.12,7.121,25.01,5.08,33.09,17.011,16.020,31.029,34]pentatriaconta-9(17),11,13,15,19(33),20(31),21(34),25,29-nonaen-2-yl]but-2-enoate
CID 78056187
[2-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-21-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 89409357
methyl 4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 123255167
methyl (Z)-4-[21-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-11,13,15,17,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
CID 89409169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (CID 123718257) is methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OC(=O)CCl)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is FNUWODQWABMSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57ClN2O9/c1-27(2)13-12-20-50(8)21-19-33-44(62-50)32(17-16-28(3)4)46-39(45(33)61-36(56)26-53)42-40-37(38-41(55(42)24-23-54)30-14-10-11-15-31(30)43(38)57)34-25-35-49(6,7)64-51(47(34)58,52(35,40)63-46)22-18-29(5)48(59)60-9/h10-11,13-16,18-19,21,34-35,37H,12,17,20,22-26,54H2,1-9H3.
What are the key properties of methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 889.49 g/mol, XLogP of 8.87, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[18-(2-aminoethyl)-21-(2-chloroacetyl)oxy-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 123718257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).