3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene

C44H40O4 — CID 177405940

IUPAC3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene
SMILESc1cc2ccc3cccc4c5c(c(c1)c2c34)OCCCCCCOc1c(c2cccc3ccc4cccc1c4c32)OCCCCCCO5
InChIInChI=1S/C44H40O4/c1-2-6-26-46-43-35-19-11-15-31-23-24-32-16-12-20-36(40(32)39(31)35)44(43)48-28-8-4-3-7-27-47-42-34-18-10-14-30-22-21-29-13-9-17-33(37(29)38(30)34)41(42)45-25-5-1/h9-24H,1-8,25-28H2
InChIKeyOWTBEAKSTQSXNV-UHFFFAOYSA-N
MW632.80 g/mol
LogP11.83
Rot. Bonds

About 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene

3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene (PubChem CID 177405940) has the molecular formula C44H40O4 and a molecular weight of 632.80 g/mol. Its IUPAC name is 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene.

Molecular Properties

Compound Name3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene
PubChem CID177405940
Molecular FormulaC44H40O4
Molecular Weight632.80 g/mol
Exact Mass632.29
IUPAC Name3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene
SMILESc1cc2ccc3cccc4c5c(c(c1)c2c34)OCCCCCCOc1c(c2cccc3ccc4cccc1c4c32)OCCCCCCO5
InChIInChI=1S/C44H40O4/c1-2-6-26-46-43-35-19-11-15-31-23-24-32-16-12-20-36(40(32)39(31)35)44(43)48-28-8-4-3-7-27-47-42-34-18-10-14-30-22-21-29-13-9-17-33(37(29)38(30)34)41(42)45-25-5-1/h9-24H,1-8,25-28H2
InChIKeyOWTBEAKSTQSXNV-UHFFFAOYSA-N
XLogP11.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene?
The IUPAC name of 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene (CID 177405940) is 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene.
What is the SMILES notation for 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene?
The canonical SMILES for 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene is c1cc2ccc3cccc4c5c(c(c1)c2c34)OCCCCCCOc1c(c2cccc3ccc4cccc1c4c32)OCCCCCCO5.
What is the InChIKey of 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene?
The InChIKey is OWTBEAKSTQSXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O4/c1-2-6-26-46-43-35-19-11-15-31-23-24-32-16-12-20-36(40(32)39(31)35)44(43)48-28-8-4-3-7-27-47-42-34-18-10-14-30-22-21-29-13-9-17-33(37(29)38(30)34)41(42)45-25-5-1/h9-24H,1-8,25-28H2.
What are the key properties of 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene?
3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene has a molecular weight of 632.80 g/mol, XLogP of 11.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene is sourced from PubChem (CID 177405940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).