bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone

C70H60O14 — CID 139191291

About bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone

bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone (PubChem CID 139191291) has the molecular formula C70H60O14 and a molecular weight of 1125.24 g/mol. Its IUPAC name is bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone.

Molecular Properties

• Compound Name: bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone
• PubChem CID: 139191291
• Molecular Formula: C70H60O14
• Molecular Weight: 1125.24 g/mol
• Exact Mass: 1124.40
• IUPAC Name: bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone
• SMILES: CC(C)=O.CC(C)=O.COc1c2cc3ccccc3c1-c1c(OC)c(cc3ccccc13)COC(=O)c1cccc(c1)C(=O)OCc1cc3ccccc3c(c1OC)-c1c(OC)c(cc3ccccc13)COC(=O)c1cccc(c1)C(=O)OC2
• InChI: InChI=1S/C64H48O12.2C3H6O/c1-69-57-45-27-37-15-5-9-23-49(37)53(57)54-50-24-10-6-16-38(50)28-46(58(54)70-2)34-74-62(66)43-21-14-22-44(32-43)64(68)76-36-48-30-40-18-8-12-26-52(40)56(60(48)72-4)55-51-25-11-7-17-39(51)29-47(59(55)71-3)35-75-63(67)42-20-13-19-41(31-42)61(65)73-33-45;2*1-3(2)4/h5-32H,33-36H2,1-4H3;2*1-2H3
• InChIKey: QCSKGRKANWJTLK-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.24
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone?

The IUPAC name of bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone (CID 139191291) is bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone.

What is the SMILES notation for bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone?

The canonical SMILES for bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone is CC(C)=O.CC(C)=O.COc1c2cc3ccccc3c1-c1c(OC)c(cc3ccccc13)COC(=O)c1cccc(c1)C(=O)OCc1cc3ccccc3c(c1OC)-c1c(OC)c(cc3ccccc13)COC(=O)c1cccc(c1)C(=O)OC2.

What is the InChIKey of bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone?

The InChIKey is QCSKGRKANWJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48O12.2C3H6O/c1-69-57-45-27-37-15-5-9-23-49(37)53(57)54-50-24-10-6-16-38(50)28-46(58(54)70-2)34-74-62(66)43-21-14-22-44(32-43)64(68)76-36-48-30-40-18-8-12-26-52(40)56(60(48)72-4)55-51-25-11-7-17-39(51)29-47(59(55)71-3)35-75-63(67)42-20-13-19-41(31-42)61(65)73-33-45;2*1-3(2)4/h5-32H,33-36H2,1-4H3;2*1-2H3.

What are the key properties of bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone?

bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone has a molecular weight of 1125.24 g/mol, XLogP of 14.60, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(propan-2-one);59,61,62,64-tetramethoxy-12,20,41,49-tetraoxaundecacyclo[49.7.1.12,10.114,18.122,30.131,39.143,47.03,8.024,29.032,37.053,58]tetrahexaconta-1(59),2(64),3,5,7,9,14(63),15,17,22,24,26,28,30(62),31(61),32,34,36,38,43,45,47(60),51,53,55,57-hexacosaene-13,19,42,48-tetrone is sourced from PubChem (CID 139191291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).