ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate

C152H208O32 — CID 24766834

About ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate

ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate (PubChem CID 24766834) has the molecular formula C152H208O32 and a molecular weight of 2547.30 g/mol. Its IUPAC name is ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate
• PubChem CID: 24766834
• Molecular Formula: C152H208O32
• Molecular Weight: 2547.30 g/mol
• Exact Mass: 2545.46
• IUPAC Name: ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate
• SMILES: CCCCCCCC(=O)c1cc2c(OCC(=O)OCC)c(c1)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)C2
• InChI: InChI=1S/C152H208O32/c1-17-33-41-49-57-65-129(153)105-73-113-89-115-75-106(130(154)66-58-50-42-34-18-2)77-117(146(115)178-98-138(162)170-26-10)91-119-79-108(132(156)68-60-52-44-36-20-4)81-121(148(119)180-100-140(164)172-28-12)93-123-83-110(134(158)70-62-54-46-38-22-6)85-125(150(123)182-102-142(166)174-30-14)95-127-87-112(136(160)72-64-56-48-40-24-8)88-128(152(127)184-104-144(168)176-32-16)96-126-86-111(135(159)71-63-55-47-39-23-7)84-124(151(126)183-103-143(167)175-31-15)94-122-82-109(133(157)69-61-53-45-37-21-5)80-120(149(122)181-101-141(165)173-29-13)92-118-78-107(131(155)67-59-51-43-35-19-3)76-116(147(118)179-99-139(163)171-27-11)90-114(74-105)145(113)177-97-137(161)169-25-9/h73-88H,17-72,89-104H2,1-16H3
• InChIKey: XQFQLLLFXIVUPO-UHFFFAOYSA-N
• XLogP: 32.61
• TPSA: 420.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 88
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2547.30
LogP ≤ 5	32.61
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate?

The IUPAC name of ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate (CID 24766834) is ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate is CCCCCCCC(=O)c1cc2c(OCC(=O)OCC)c(c1)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)Cc1cc(C(=O)CCCCCCC)cc(c1OCC(=O)OCC)C2.

What is the InChIKey of ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate?

The InChIKey is XQFQLLLFXIVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C152H208O32/c1-17-33-41-49-57-65-129(153)105-73-113-89-115-75-106(130(154)66-58-50-42-34-18-2)77-117(146(115)178-98-138(162)170-26-10)91-119-79-108(132(156)68-60-52-44-36-20-4)81-121(148(119)180-100-140(164)172-28-12)93-123-83-110(134(158)70-62-54-46-38-22-6)85-125(150(123)182-102-142(166)174-30-14)95-127-87-112(136(160)72-64-56-48-40-24-8)88-128(152(127)184-104-144(168)176-32-16)96-126-86-111(135(159)71-63-55-47-39-23-7)84-124(151(126)183-103-143(167)175-31-15)94-122-82-109(133(157)69-61-53-45-37-21-5)80-120(149(122)181-101-141(165)173-29-13)92-118-78-107(131(155)67-59-51-43-35-19-3)76-116(147(118)179-99-139(163)171-27-11)90-114(74-105)145(113)177-97-137(161)169-25-9/h73-88H,17-72,89-104H2,1-16H3.

What are the key properties of ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate?

ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate has a molecular weight of 2547.30 g/mol, XLogP of 32.61, 88 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate is sourced from PubChem (CID 24766834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).