methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate

C114H156O2 — CID 102377643

IUPACmethyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
SMILESCCCCCCCCCCCCc1cc2c3cc(C#CCCCCCCCCC(=O)OC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C114H156O2/c1-7-12-17-22-27-32-37-44-51-58-65-84-72-90-92-74-85(66-59-52-45-38-33-28-23-18-13-8-2)76-94-96-78-87(68-61-54-47-40-35-30-25-20-15-10-4)80-98-100-82-89(70-63-56-49-42-43-50-57-64-71-102(115)116-6)83-101-99-81-88(69-62-55-48-41-36-31-26-21-16-11-5)79-97-95-77-86(67-60-53-46-39-34-29-24-19-14-9-3)75-93-91(73-84)103(90)109-110(104(92)94)112(106(96)98)114(108(100)101)113(107(97)99)111(109)105(93)95/h72-83H,7-62,64-69,71H2,1-6H3
InChIKeyKIDKHTUGVLZILK-UHFFFAOYSA-N
MW1558.50 g/mol
LogP37.11
Rot. Bonds63

About methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate

methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate (PubChem CID 102377643) has the molecular formula C114H156O2 and a molecular weight of 1558.50 g/mol. Its IUPAC name is methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate.

Molecular Properties

Compound Namemethyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
PubChem CID102377643
Molecular FormulaC114H156O2
Molecular Weight1558.50 g/mol
Exact Mass1557.21
IUPAC Namemethyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
SMILESCCCCCCCCCCCCc1cc2c3cc(C#CCCCCCCCCC(=O)OC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C114H156O2/c1-7-12-17-22-27-32-37-44-51-58-65-84-72-90-92-74-85(66-59-52-45-38-33-28-23-18-13-8-2)76-94-96-78-87(68-61-54-47-40-35-30-25-20-15-10-4)80-98-100-82-89(70-63-56-49-42-43-50-57-64-71-102(115)116-6)83-101-99-81-88(69-62-55-48-41-36-31-26-21-16-11-5)79-97-95-77-86(67-60-53-46-39-34-29-24-19-14-9-3)75-93-91(73-84)103(90)109-110(104(92)94)112(106(96)98)114(108(100)101)113(107(97)99)111(109)105(93)95/h72-83H,7-62,64-69,71H2,1-6H3
InChIKeyKIDKHTUGVLZILK-UHFFFAOYSA-N
XLogP37.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds63
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001558.50
LogP ≤ 537.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate?
The IUPAC name of methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate (CID 102377643) is methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate.
What is the SMILES notation for methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate?
The canonical SMILES for methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate is CCCCCCCCCCCCc1cc2c3cc(C#CCCCCCCCCC(=O)OC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(CCCCCCCCCCCC)cc8c9cc(CCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)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-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate?
The InChIKey is KIDKHTUGVLZILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H156O2/c1-7-12-17-22-27-32-37-44-51-58-65-84-72-90-92-74-85(66-59-52-45-38-33-28-23-18-13-8-2)76-94-96-78-87(68-61-54-47-40-35-30-25-20-15-10-4)80-98-100-82-89(70-63-56-49-42-43-50-57-64-71-102(115)116-6)83-101-99-81-88(69-62-55-48-41-36-31-26-21-16-11-5)79-97-95-77-86(67-60-53-46-39-34-29-24-19-14-9-3)75-93-91(73-84)103(90)109-110(104(92)94)112(106(96)98)114(108(100)101)113(107(97)99)111(109)105(93)95/h72-83H,7-62,64-69,71H2,1-6H3.
What are the key properties of methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate?
methyl 11-(11,20,25,34,39-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate has a molecular weight of 1558.50 g/mol, XLogP of 37.11, 63 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-pentadodecyl-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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate is sourced from PubChem (CID 102377643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).