7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid

C54H40O12 — CID 10260089

IUPAC7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc1OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)Cc1ccc(c(C(=O)O)c1)OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)C2
InChIInChI=1S/C54H40O12/c55-51(56)43-23-31-5-13-47(43)63-27-35-1-9-39-20-36(2-10-40(39)19-35)28-64-48-14-6-33(24-44(48)52(57)58)18-34-8-16-50(46(26-34)54(61)62)66-30-38-4-12-41-21-37(3-11-42(41)22-38)29-65-49-15-7-32(17-31)25-45(49)53(59)60/h1-16,19-26H,17-18,27-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyPQGZDGDNVOQBFZ-UHFFFAOYSA-N
MW880.90 g/mol
LogP10.60
Rot. Bonds4

About 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid

7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid (PubChem CID 10260089) has the molecular formula C54H40O12 and a molecular weight of 880.90 g/mol. Its IUPAC name is 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid.

Molecular Properties

Compound Name7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid
PubChem CID10260089
Molecular FormulaC54H40O12
Molecular Weight880.90 g/mol
Exact Mass880.25
IUPAC Name7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc1OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)Cc1ccc(c(C(=O)O)c1)OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)C2
InChIInChI=1S/C54H40O12/c55-51(56)43-23-31-5-13-47(43)63-27-35-1-9-39-20-36(2-10-40(39)19-35)28-64-48-14-6-33(24-44(48)52(57)58)18-34-8-16-50(46(26-34)54(61)62)66-30-38-4-12-41-21-37(3-11-42(41)22-38)29-65-49-15-7-32(17-31)25-45(49)53(59)60/h1-16,19-26H,17-18,27-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyPQGZDGDNVOQBFZ-UHFFFAOYSA-N
XLogP10.60
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.90
LogP ≤ 510.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid?
The IUPAC name of 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid (CID 10260089) is 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid.
What is the SMILES notation for 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid?
The canonical SMILES for 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid is O=C(O)c1cc2ccc1OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)Cc1ccc(c(C(=O)O)c1)OCc1ccc3cc(ccc3c1)COc1ccc(cc1C(=O)O)C2.
What is the InChIKey of 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid?
The InChIKey is PQGZDGDNVOQBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40O12/c55-51(56)43-23-31-5-13-47(43)63-27-35-1-9-39-20-36(2-10-40(39)19-35)28-64-48-14-6-33(24-44(48)52(57)58)18-34-8-16-50(46(26-34)54(61)62)66-30-38-4-12-41-21-37(3-11-42(41)22-38)29-65-49-15-7-32(17-31)25-45(49)53(59)60/h1-16,19-26H,17-18,27-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid?
7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid has a molecular weight of 880.90 g/mol, XLogP of 10.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18,28,39-tetraoxanonacyclo[38.2.2.23,6.219,22.224,27.19,13.112,16.130,34.133,37]tetrapentaconta-1(42),3,5,9(52),10,12,14,16(51),19,21,24,26,30(46),31,33,35,37(45),40,43,47,49,53-docosaene-5,20,26,41-tetracarboxylic acid is sourced from PubChem (CID 10260089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).