4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal

C108H162O40 — CID 163111743

About 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal

4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal (PubChem CID 163111743) has the molecular formula C108H162O40 and a molecular weight of 2100.44 g/mol. Its IUPAC name is 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal.

Molecular Properties

• Compound Name: 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal
• PubChem CID: 163111743
• Molecular Formula: C108H162O40
• Molecular Weight: 2100.44 g/mol
• Exact Mass: 2099.06
• IUPAC Name: 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal
• SMILES: CC(O)C(C)C1C=CC(C2CC(O)C3OC4CC5OC6CC(O)C(C(O)C7CC(O)C(O)C(C(O)C(O)C(O)C8OC9CC%10OC%11CC%12(C)OC%13CC(O)C%14(C)OC%15(C)C(O)CC%16(C)OC%17CC%18OC%19CC%20OC%21CC%22(C)OC%23CCC%24OC(CC=C(C=O)CO)C=CC%24(C)OC%23(C)CC%22OC%21(C)C(O)C%20OC%19CC%18(C)OC%17(C)CC%16OC%15CC%14OC%13CCC%12OC%11CC(O)C%10(C)OC9CC8O)O7)OC6CC5OC4CC3O2)O1
• InChI: InChI=1S/C108H162O40/c1-45(46(2)111)53-16-17-54(126-53)56-25-50(113)92-69(129-56)30-60-62(135-92)29-58-59(128-60)28-61-57(127-58)26-51(114)93(136-61)88(120)68-24-49(112)87(119)96(138-68)91(123)89(121)90(122)94-52(115)27-66-65(137-94)34-81-105(10,142-66)73(116)32-64-71(134-81)37-99(4)77(131-64)19-18-55-67(141-99)33-74(117)106(11)82(130-55)36-83-107(12,148-106)75(118)39-100(5)84(140-83)40-104(9)80(144-100)35-79-102(7,147-104)38-72-63(132-79)31-70-95(139-72)97(124)108(13)86(133-70)42-101(6)85(145-108)41-103(8)78(143-101)21-20-76-98(3,146-103)23-22-48(125-76)15-14-47(43-109)44-110/h14,16-17,22-23,43,45-46,48-97,110-124H,15,18-21,24-42,44H2,1-13H3
• InChIKey: NWRFIOOSKDIGFQ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 542.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 13
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.44
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal?

The IUPAC name of 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal (CID 163111743) is 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal.

What is the SMILES notation for 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal?

The canonical SMILES for 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal is CC(O)C(C)C1C=CC(C2CC(O)C3OC4CC5OC6CC(O)C(C(O)C7CC(O)C(O)C(C(O)C(O)C(O)C8OC9CC%10OC%11CC%12(C)OC%13CC(O)C%14(C)OC%15(C)C(O)CC%16(C)OC%17CC%18OC%19CC%20OC%21CC%22(C)OC%23CCC%24OC(CC=C(C=O)CO)C=CC%24(C)OC%23(C)CC%22OC%21(C)C(O)C%20OC%19CC%18(C)OC%17(C)CC%16OC%15CC%14OC%13CCC%12OC%11CC(O)C%10(C)OC9CC8O)O7)OC6CC5OC4CC3O2)O1.

What is the InChIKey of 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal?

The InChIKey is NWRFIOOSKDIGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H162O40/c1-45(46(2)111)53-16-17-54(126-53)56-25-50(113)92-69(129-56)30-60-62(135-92)29-58-59(128-60)28-61-57(127-58)26-51(114)93(136-61)88(120)68-24-49(112)87(119)96(138-68)91(123)89(121)90(122)94-52(115)27-66-65(137-94)34-81-105(10,142-66)73(116)32-64-71(134-81)37-99(4)77(131-64)19-18-55-67(141-99)33-74(117)106(11)82(130-55)36-83-107(12,148-106)75(118)39-100(5)84(140-83)40-104(9)80(144-100)35-79-102(7,147-104)38-72-63(132-79)31-70-95(139-72)97(124)108(13)86(133-70)42-101(6)85(145-108)41-103(8)78(143-101)21-20-76-98(3,146-103)23-22-48(125-76)15-14-47(43-109)44-110/h14,16-17,22-23,43,45-46,48-97,110-124H,15,18-21,24-42,44H2,1-13H3.

What are the key properties of 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal?

4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal has a molecular weight of 2100.44 g/mol, XLogP of 1.00, 13 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[57-[3-[6-[[8,17-dihydroxy-19-[5-(3-hydroxybutan-2-yl)-2,5-dihydrofuran-2-yl]-2,6,11,15,20-pentaoxapentacyclo[12.8.0.03,12.05,10.016,21]docosan-7-yl]-hydroxymethyl]-3,4-dihydroxyoxan-2-yl]-1,2,3-trihydroxypropyl]-10,41,45,58,63-pentahydroxy-3,5,11,15,17,27,39,42,44,49,62-undecamethyl-4,8,12,16,21,26,30,34,38,43,48,52,56,61,66,71,75-heptadecaoxaheptadecacyclo[37.36.0.03,37.05,35.07,33.09,31.011,29.013,27.015,25.017,22.042,74.044,72.047,70.049,67.051,65.053,62.055,60]pentaheptacont-18-en-20-yl]-2-(hydroxymethyl)but-2-enal is sourced from PubChem (CID 163111743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).