5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol

C168H272O8 — CID 100978630

IUPAC5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol
SMILESCCCCCCCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)C2
InChIInChI=1S/C168H272O8/c1-25-33-41-49-57-65-73-81-89-97-161(9,10)145-113-129-105-131-115-146(162(11,12)98-90-82-74-66-58-50-42-34-26-2)117-133(154(131)170)107-135-119-148(164(15,16)100-92-84-76-68-60-52-44-36-28-4)121-137(156(135)172)109-139-123-150(166(19,20)102-94-86-78-70-62-54-46-38-30-6)125-141(158(139)174)111-143-127-152(168(23,24)104-96-88-80-72-64-56-48-40-32-8)128-144(160(143)176)112-142-126-151(167(21,22)103-95-87-79-71-63-55-47-39-31-7)124-140(159(142)175)110-138-122-149(165(17,18)101-93-85-77-69-61-53-45-37-29-5)120-136(157(138)173)108-134-118-147(116-132(155(134)171)106-130(114-145)153(129)169)163(13,14)99-91-83-75-67-59-51-43-35-27-3/h113-128,169-176H,25-112H2,1-24H3
InChIKeyLBOCEAJFHKYUCZ-UHFFFAOYSA-N
MW2420.02 g/mol
LogP51.96
Rot. Bonds88

About 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol

5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol (PubChem CID 100978630) has the molecular formula C168H272O8 and a molecular weight of 2420.02 g/mol. Its IUPAC name is 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol.

Molecular Properties

Compound Name5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol
PubChem CID100978630
Molecular FormulaC168H272O8
Molecular Weight2420.02 g/mol
Exact Mass2418.09
IUPAC Name5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol
SMILESCCCCCCCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)C2
InChIInChI=1S/C168H272O8/c1-25-33-41-49-57-65-73-81-89-97-161(9,10)145-113-129-105-131-115-146(162(11,12)98-90-82-74-66-58-50-42-34-26-2)117-133(154(131)170)107-135-119-148(164(15,16)100-92-84-76-68-60-52-44-36-28-4)121-137(156(135)172)109-139-123-150(166(19,20)102-94-86-78-70-62-54-46-38-30-6)125-141(158(139)174)111-143-127-152(168(23,24)104-96-88-80-72-64-56-48-40-32-8)128-144(160(143)176)112-142-126-151(167(21,22)103-95-87-79-71-63-55-47-39-31-7)124-140(159(142)175)110-138-122-149(165(17,18)101-93-85-77-69-61-53-45-37-29-5)120-136(157(138)173)108-134-118-147(116-132(155(134)171)106-130(114-145)153(129)169)163(13,14)99-91-83-75-67-59-51-43-35-27-3/h113-128,169-176H,25-112H2,1-24H3
InChIKeyLBOCEAJFHKYUCZ-UHFFFAOYSA-N
XLogP51.96
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds88
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002420.02
LogP ≤ 551.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol?
The IUPAC name of 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol (CID 100978630) is 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol.
What is the SMILES notation for 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol?
The canonical SMILES for 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol is CCCCCCCCCCCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)Cc1cc(C(C)(C)CCCCCCCCCCC)cc(c1O)C2.
What is the InChIKey of 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol?
The InChIKey is LBOCEAJFHKYUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H272O8/c1-25-33-41-49-57-65-73-81-89-97-161(9,10)145-113-129-105-131-115-146(162(11,12)98-90-82-74-66-58-50-42-34-26-2)117-133(154(131)170)107-135-119-148(164(15,16)100-92-84-76-68-60-52-44-36-28-4)121-137(156(135)172)109-139-123-150(166(19,20)102-94-86-78-70-62-54-46-38-30-6)125-141(158(139)174)111-143-127-152(168(23,24)104-96-88-80-72-64-56-48-40-32-8)128-144(160(143)176)112-142-126-151(167(21,22)103-95-87-79-71-63-55-47-39-31-7)124-140(159(142)175)110-138-122-149(165(17,18)101-93-85-77-69-61-53-45-37-29-5)120-136(157(138)173)108-134-118-147(116-132(155(134)171)106-130(114-145)153(129)169)163(13,14)99-91-83-75-67-59-51-43-35-27-3/h113-128,169-176H,25-112H2,1-24H3.
What are the key properties of 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol?
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol has a molecular weight of 2420.02 g/mol, XLogP of 51.96, 88 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)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-tetracosaene-49,50,51,52,53,54,55,56-octol is sourced from PubChem (CID 100978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).