methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate

C104H140O2 — CID 101344941

IUPACmethyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate
SMILESCOC(=O)CCCCCCCCCCc1cc2c3cc(CCC(C)CCCC(C)C)cc4c5cc(CCC(C)CCCC(C)C)cc6c7cc(CCC(C)CCCC(C)C)cc8c9cc(CCC(C)CCCC(C)C)cc%10c%11cc(CCC(C)CCCC(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C104H140O2/c1-64(2)30-25-35-69(11)42-47-75-54-82-80-52-74(40-23-21-19-17-18-20-22-24-41-92(105)106-16)53-81-83-55-76(48-43-70(12)36-26-31-65(3)4)57-85-87-59-78(50-45-72(14)38-28-33-67(7)8)61-89-91-63-79(51-46-73(15)39-29-34-68(9)10)62-90-88-60-77(49-44-71(13)37-27-32-66(5)6)58-86-84(56-75)94(82)100-99(93(80)81)101(95(83)85)103(97(87)89)104(98(90)91)102(100)96(86)88/h52-73H,17-51H2,1-16H3
InChIKeyYMHMZJIUQMANDE-UHFFFAOYSA-N
MW1422.26 g/mol
LogP32.35
Rot. Bonds46

About methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate

methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate (PubChem CID 101344941) has the molecular formula C104H140O2 and a molecular weight of 1422.26 g/mol. Its IUPAC name is methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate.

Molecular Properties

Compound Namemethyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate
PubChem CID101344941
Molecular FormulaC104H140O2
Molecular Weight1422.26 g/mol
Exact Mass1421.09
IUPAC Namemethyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate
SMILESCOC(=O)CCCCCCCCCCc1cc2c3cc(CCC(C)CCCC(C)C)cc4c5cc(CCC(C)CCCC(C)C)cc6c7cc(CCC(C)CCCC(C)C)cc8c9cc(CCC(C)CCCC(C)C)cc%10c%11cc(CCC(C)CCCC(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C104H140O2/c1-64(2)30-25-35-69(11)42-47-75-54-82-80-52-74(40-23-21-19-17-18-20-22-24-41-92(105)106-16)53-81-83-55-76(48-43-70(12)36-26-31-65(3)4)57-85-87-59-78(50-45-72(14)38-28-33-67(7)8)61-89-91-63-79(51-46-73(15)39-29-34-68(9)10)62-90-88-60-77(49-44-71(13)37-27-32-66(5)6)58-86-84(56-75)94(82)100-99(93(80)81)101(95(83)85)103(97(87)89)104(98(90)91)102(100)96(86)88/h52-73H,17-51H2,1-16H3
InChIKeyYMHMZJIUQMANDE-UHFFFAOYSA-N
XLogP32.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.26
LogP ≤ 532.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate?
The IUPAC name of methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate (CID 101344941) is methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate.
What is the SMILES notation for methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate?
The canonical SMILES for methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate is COC(=O)CCCCCCCCCCc1cc2c3cc(CCC(C)CCCC(C)C)cc4c5cc(CCC(C)CCCC(C)C)cc6c7cc(CCC(C)CCCC(C)C)cc8c9cc(CCC(C)CCCC(C)C)cc%10c%11cc(CCC(C)CCCC(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate?
The InChIKey is YMHMZJIUQMANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H140O2/c1-64(2)30-25-35-69(11)42-47-75-54-82-80-52-74(40-23-21-19-17-18-20-22-24-41-92(105)106-16)53-81-83-55-76(48-43-70(12)36-26-31-65(3)4)57-85-87-59-78(50-45-72(14)38-28-33-67(7)8)61-89-91-63-79(51-46-73(15)39-29-34-68(9)10)62-90-88-60-77(49-44-71(13)37-27-32-66(5)6)58-86-84(56-75)94(82)100-99(93(80)81)101(95(83)85)103(97(87)89)104(98(90)91)102(100)96(86)88/h52-73H,17-51H2,1-16H3.
What are the key properties of methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate?
methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate has a molecular weight of 1422.26 g/mol, XLogP of 32.35, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate is sourced from PubChem (CID 101344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).