1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone

C56H64O16 — CID 101341152

IUPAC1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone
SMILESCC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C(C)(OC1)OC2)CO3
InChIInChI=1S/C56H64O16/c1-49-25-61-45(57)41-13-9-10-14-42(41)46(58)62-26-50(2)31-69-55(7,70-32-50)39-21-23-40(24-22-39)56(8)71-35-52(4,36-72-56)28-64-48(60)44-16-12-11-15-43(44)47(59)63-27-51(3)33-67-54(6,68-34-51)38-19-17-37(18-20-38)53(5,65-29-49)66-30-49/h9-24H,25-36H2,1-8H3
InChIKeyQDCGOBQBTDIVPG-UHFFFAOYSA-N
MW993.11 g/mol
LogP8.33
Rot. Bonds

About 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone

1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone (PubChem CID 101341152) has the molecular formula C56H64O16 and a molecular weight of 993.11 g/mol. Its IUPAC name is 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone.

Molecular Properties

Compound Name1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone
PubChem CID101341152
Molecular FormulaC56H64O16
Molecular Weight993.11 g/mol
Exact Mass992.42
IUPAC Name1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone
SMILESCC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C(C)(OC1)OC2)CO3
InChIInChI=1S/C56H64O16/c1-49-25-61-45(57)41-13-9-10-14-42(41)46(58)62-26-50(2)31-69-55(7,70-32-50)39-21-23-40(24-22-39)56(8)71-35-52(4,36-72-56)28-64-48(60)44-16-12-11-15-43(44)47(59)63-27-51(3)33-67-54(6,68-34-51)38-19-17-37(18-20-38)53(5,65-29-49)66-30-49/h9-24H,25-36H2,1-8H3
InChIKeyQDCGOBQBTDIVPG-UHFFFAOYSA-N
XLogP8.33
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.11
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone with MolForge

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Related Compounds

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CID 101341151
1,6,9,21-tetramethyl-7,11,19,23,24,28-hexaoxapentacyclo[19.2.2.22,5.26,9.113,17]triaconta-2(30),3,5(29),13,15,17(26)-hexaene-12,18-dione
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Frequently Asked Questions

What is the IUPAC name of 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone?
The IUPAC name of 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone (CID 101341152) is 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone.
What is the SMILES notation for 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone?
The canonical SMILES for 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone is CC12COC(=O)c3ccccc3C(=O)OCC3(C)COC(C)(OC3)c3ccc(cc3)C3(C)OCC(C)(COC(=O)c4ccccc4C(=O)OCC4(C)COC(C)(OC4)c4ccc(cc4)C(C)(OC1)OC2)CO3.
What is the InChIKey of 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone?
The InChIKey is QDCGOBQBTDIVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64O16/c1-49-25-61-45(57)41-13-9-10-14-42(41)46(58)62-26-50(2)31-69-55(7,70-32-50)39-21-23-40(24-22-39)56(8)71-35-52(4,36-72-56)28-64-48(60)44-16-12-11-15-43(44)47(59)63-27-51(3)33-67-54(6,68-34-51)38-19-17-37(18-20-38)53(5,65-29-49)66-30-49/h9-24H,25-36H2,1-8H3.
What are the key properties of 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone?
1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone has a molecular weight of 993.11 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,9,22,25,30,33,46-octamethyl-7,11,20,24,31,35,44,48,49,52,55,58-dodecaoxanonacyclo[44.2.2.22,5.26,9.222,25.226,29.230,33.013,18.037,42]hexaconta-2(60),3,5(59),13,15,17,26,28,37,39,41,53-dodecaene-12,19,36,43-tetrone is sourced from PubChem (CID 101341152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).