49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol

C80H96O16 — CID 101022351

About 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol

49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol (PubChem CID 101022351) has the molecular formula C80H96O16 and a molecular weight of 1313.63 g/mol. Its IUPAC name is 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol.

Molecular Properties

• Compound Name: 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol
• PubChem CID: 101022351
• Molecular Formula: C80H96O16
• Molecular Weight: 1313.63 g/mol
• Exact Mass: 1312.67
• IUPAC Name: 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol
• SMILES: CCCOc1c2cc(O)cc1Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)C2
• InChI: InChI=1S/C80H96O16/c1-9-17-89-73-49-25-51-35-66(82)37-53(74(51)90-18-10-2)27-55-39-68(84)41-57(76(55)92-20-12-4)29-59-43-70(86)45-61(78(59)94-22-14-6)31-63-47-72(88)48-64(80(63)96-24-16-8)32-62-46-71(87)44-60(79(62)95-23-15-7)30-58-42-69(85)40-56(77(58)93-21-13-5)28-54-38-67(83)36-52(75(54)91-19-11-3)26-50(73)34-65(81)33-49/h33-48,81-88H,9-32H2,1-8H3
• InChIKey: IMFFCBWKYSVFME-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.63
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol?

The IUPAC name of 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol (CID 101022351) is 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol.

What is the SMILES notation for 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol?

The canonical SMILES for 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol is CCCOc1c2cc(O)cc1Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)Cc1cc(O)cc(c1OCCC)C2.

What is the InChIKey of 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol?

The InChIKey is IMFFCBWKYSVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H96O16/c1-9-17-89-73-49-25-51-35-66(82)37-53(74(51)90-18-10-2)27-55-39-68(84)41-57(76(55)92-20-12-4)29-59-43-70(86)45-61(78(59)94-22-14-6)31-63-47-72(88)48-64(80(63)96-24-16-8)32-62-46-71(87)44-60(79(62)95-23-15-7)30-58-42-69(85)40-56(77(58)93-21-13-5)28-54-38-67(83)36-52(75(54)91-19-11-3)26-50(73)34-65(81)33-49/h33-48,81-88H,9-32H2,1-8H3.

What are the key properties of 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol?

49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol has a molecular weight of 1313.63 g/mol, XLogP of 16.68, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 49,50,51,52,53,54,55,56-octapropoxynonacyclo[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-5,11,17,23,29,35,41,47-octol is sourced from PubChem (CID 101022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).