5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene

C108H168O24 — CID 11115957

IUPAC5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
SMILESCOCCOCCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)C2
InChIInChI=1S/C108H168O24/c1-103(2,3)91-67-79-61-81-69-92(104(4,5)6)71-83(98(81)128-56-50-122-44-38-116-32-26-110-20)63-85-73-94(106(10,11)12)75-87(100(85)130-58-52-124-46-40-118-34-28-112-22)65-89-77-96(108(16,17)18)78-90(102(89)132-60-54-126-48-42-120-36-30-114-24)66-88-76-95(107(13,14)15)74-86(101(88)131-59-53-125-47-41-119-35-29-113-23)64-84-72-93(105(7,8)9)70-82(99(84)129-57-51-123-45-39-117-33-27-111-21)62-80(68-91)97(79)127-55-49-121-43-37-115-31-25-109-19/h67-78H,25-66H2,1-24H3
InChIKeyXXKUUBRZCCAAGY-UHFFFAOYSA-N
MW1850.51 g/mol
LogP17.68
Rot. Bonds60

About 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene

5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene (PubChem CID 11115957) has the molecular formula C108H168O24 and a molecular weight of 1850.51 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene.

Molecular Properties

Compound Name5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
PubChem CID11115957
Molecular FormulaC108H168O24
Molecular Weight1850.51 g/mol
Exact Mass1849.19
IUPAC Name5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene
SMILESCOCCOCCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)C2
InChIInChI=1S/C108H168O24/c1-103(2,3)91-67-79-61-81-69-92(104(4,5)6)71-83(98(81)128-56-50-122-44-38-116-32-26-110-20)63-85-73-94(106(10,11)12)75-87(100(85)130-58-52-124-46-40-118-34-28-112-22)65-89-77-96(108(16,17)18)78-90(102(89)132-60-54-126-48-42-120-36-30-114-24)66-88-76-95(107(13,14)15)74-86(101(88)131-59-53-125-47-41-119-35-29-113-23)64-84-72-93(105(7,8)9)70-82(99(84)129-57-51-123-45-39-117-33-27-111-21)62-80(68-91)97(79)127-55-49-121-43-37-115-31-25-109-19/h67-78H,25-66H2,1-24H3
InChIKeyXXKUUBRZCCAAGY-UHFFFAOYSA-N
XLogP17.68
TPSA221.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.51
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene (CID 11115957) is 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene.
What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene is COCCOCCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)Cc1cc(C(C)(C)C)cc(c1OCCOCCOCCOC)C2.
What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
The InChIKey is XXKUUBRZCCAAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H168O24/c1-103(2,3)91-67-79-61-81-69-92(104(4,5)6)71-83(98(81)128-56-50-122-44-38-116-32-26-110-20)63-85-73-94(106(10,11)12)75-87(100(85)130-58-52-124-46-40-118-34-28-112-22)65-89-77-96(108(16,17)18)78-90(102(89)132-60-54-126-48-42-120-36-30-114-24)66-88-76-95(107(13,14)15)74-86(101(88)131-59-53-125-47-41-119-35-29-113-23)64-84-72-93(105(7,8)9)70-82(99(84)129-57-51-123-45-39-117-33-27-111-21)62-80(68-91)97(79)127-55-49-121-43-37-115-31-25-109-19/h67-78H,25-66H2,1-24H3.
What are the key properties of 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene?
5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene has a molecular weight of 1850.51 g/mol, XLogP of 17.68, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene is sourced from PubChem (CID 11115957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).