(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene

C78H106O21 — CID 59838582

IUPAC(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene
SMILESC1=C\COCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC/1
InChIInChI=1S/C78H106O21/c1-2-28-80-30-32-82-34-36-84-38-40-86-42-44-88-47-49-90-51-53-92-55-57-94-59-61-96-63-65-98-77-23-19-75(20-24-77)73-15-11-71(12-16-73)69-7-3-67(4-8-69)68-5-9-70(10-6-68)72-13-17-74(18-14-72)76-21-25-78(26-22-76)99-66-64-97-62-60-95-58-56-93-54-52-91-50-48-89-46-45-87-43-41-85-39-37-83-35-33-81-31-29-79-27-1/h1-26H,27-66H2/b2-1+
InChIKeyHINZAIPGWVHUBZ-OWOJBTEDSA-N
MW1379.69 g/mol
LogP10.66
Rot. Bonds

About (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene

(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene (PubChem CID 59838582) has the molecular formula C78H106O21 and a molecular weight of 1379.69 g/mol. Its IUPAC name is (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene.

Molecular Properties

Compound Name(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene
PubChem CID59838582
Molecular FormulaC78H106O21
Molecular Weight1379.69 g/mol
Exact Mass1378.72
IUPAC Name(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene
SMILESC1=C\COCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC/1
InChIInChI=1S/C78H106O21/c1-2-28-80-30-32-82-34-36-84-38-40-86-42-44-88-47-49-90-51-53-92-55-57-94-59-61-96-63-65-98-77-23-19-75(20-24-77)73-15-11-71(12-16-73)69-7-3-67(4-8-69)68-5-9-70(10-6-68)72-13-17-74(18-14-72)76-21-25-78(26-22-76)99-66-64-97-62-60-95-58-56-93-54-52-91-50-48-89-46-45-87-43-41-85-39-37-83-35-33-81-31-29-79-27-1/h1-26H,27-66H2/b2-1+
InChIKeyHINZAIPGWVHUBZ-OWOJBTEDSA-N
XLogP10.66
TPSA193.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.69
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene?
The IUPAC name of (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene (CID 59838582) is (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene.
What is the SMILES notation for (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene?
The canonical SMILES for (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene is C1=C\COCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc(cc2)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC/1.
What is the InChIKey of (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene?
The InChIKey is HINZAIPGWVHUBZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C78H106O21/c1-2-28-80-30-32-82-34-36-84-38-40-86-42-44-88-47-49-90-51-53-92-55-57-94-59-61-96-63-65-98-77-23-19-75(20-24-77)73-15-11-71(12-16-73)69-7-3-67(4-8-69)68-5-9-70(10-6-68)72-13-17-74(18-14-72)76-21-25-78(26-22-76)99-66-64-97-62-60-95-58-56-93-54-52-91-50-48-89-46-45-87-43-41-85-39-37-83-35-33-81-31-29-79-27-1/h1-26H,27-66H2/b2-1+.
What are the key properties of (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene?
(54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene has a molecular weight of 1379.69 g/mol, XLogP of 10.66, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (54E)-22,25,28,31,34,37,40,43,46,49,52,57,60,63,66,69,72,75,78,81,84-henicosaoxaheptacyclo[83.2.2.22,5.26,9.210,13.214,17.218,21]nonanonaconta-1(87),2(99),3,5(98),6(97),7,9(96),10(95),11,13(94),14(93),15,17(92),18(91),19,21(90),54,85,88-nonadecaene is sourced from PubChem (CID 59838582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).