methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate

C112H132N12O24 — CID 66553658

About methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate

methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate (PubChem CID 66553658) has the molecular formula C112H132N12O24 and a molecular weight of 2030.35 g/mol. Its IUPAC name is methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate
• PubChem CID: 66553658
• Molecular Formula: C112H132N12O24
• Molecular Weight: 2030.35 g/mol
• Exact Mass: 2028.95
• IUPAC Name: methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate
• SMILES: CCCCCCCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1Oc1nc7c(nc1O6)C(=O)N([C@@H](C)C(=O)OC)C7=O)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)Oc1nc2c(nc1O4)C(=O)N([C@@H](C)C(=O)OC)C2=O)C(=O)N([C@@H](C)C(=O)OC)C6=O)C(=O)N([C@@H](C)C(=O)OC)C5=O
• InChI: InChI=1S/C112H132N12O24/c1-13-17-21-25-29-33-37-41-45-49-65-69-53-71-66(50-46-42-38-34-30-26-22-18-14-2)73-55-75-68(52-48-44-40-36-32-28-24-20-16-4)76-56-74-67(51-47-43-39-35-31-27-23-19-15-3)72-54-70(65)78-58-80(72)144-96-98(118-90-88(116-96)104(128)123(106(90)130)63(7)111(135)139-11)146-82(74)60-84(76)148-100-99(119-91-92(120-100)108(132)124(107(91)131)64(8)112(136)140-12)147-83(75)59-81(73)145-97-95(115-87-89(117-97)105(129)122(103(87)127)62(6)110(134)138-10)143-79(71)57-77(69)141-93-94(142-78)114-86-85(113-93)101(125)121(102(86)126)61(5)109(133)137-9/h53-68H,13-52H2,1-12H3/t61-,62-,63-,64-,65?,66?,67?,68?/m0/s1
• InChIKey: BPGLXBSBFDCBKG-GWXOVOQLSA-N
• XLogP: 23.59
• TPSA: 431.68 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.35
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate?

The IUPAC name of methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate (CID 66553658) is methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate is CCCCCCCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCCCCCCC)c1cc2c(cc1Oc1nc7c(nc1O6)C(=O)N([C@@H](C)C(=O)OC)C7=O)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCCCCCCC)C3CCCCCCCCCCC)Oc1nc2c(nc1O4)C(=O)N([C@@H](C)C(=O)OC)C2=O)C(=O)N([C@@H](C)C(=O)OC)C6=O)C(=O)N([C@@H](C)C(=O)OC)C5=O.

What is the InChIKey of methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate?

The InChIKey is BPGLXBSBFDCBKG-GWXOVOQLSA-N. The full InChI is InChI=1S/C112H132N12O24/c1-13-17-21-25-29-33-37-41-45-49-65-69-53-71-66(50-46-42-38-34-30-26-22-18-14-2)73-55-75-68(52-48-44-40-36-32-28-24-20-16-4)76-56-74-67(51-47-43-39-35-31-27-23-19-15-3)72-54-70(65)78-58-80(72)144-96-98(118-90-88(116-96)104(128)123(106(90)130)63(7)111(135)139-11)146-82(74)60-84(76)148-100-99(119-91-92(120-100)108(132)124(107(91)131)64(8)112(136)140-12)147-83(75)59-81(73)145-97-95(115-87-89(117-97)105(129)122(103(87)127)62(6)110(134)138-10)143-79(71)57-77(69)141-93-94(142-78)114-86-85(113-93)101(125)121(102(86)126)61(5)109(133)137-9/h53-68H,13-52H2,1-12H3/t61-,62-,63-,64-,65?,66?,67?,68?/m0/s1.

What are the key properties of methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate?

methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate has a molecular weight of 2030.35 g/mol, XLogP of 23.59, 48 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[21,35,49-tris[(2S)-1-methoxy-1-oxopropan-2-yl]-6,8,20,22,34,36,48,50-octaoxo-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-4,7,10,18,21,24,32,35,38,46,49,52-dodecazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3,5(9),10,13,15(66),17,19(23),24,27,29(62),31,33(37),38,41(60),42,45,47(51),52,55,58,63,67,70(72)-tetracosaen-7-yl]propanoate is sourced from PubChem (CID 66553658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).