29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one

C47H14O2 — CID 138964463

About 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one

29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one (PubChem CID 138964463) has the molecular formula C47H14O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one.

Molecular Properties

• Compound Name: 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one
• PubChem CID: 138964463
• Molecular Formula: C47H14O2
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.10
• IUPAC Name: 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one
• SMILES: O=C1OC23C4=c5ccc6c7ccc8c9ccc%10c%11ccc%12c%13c(c%14c%15c2c5c6c2c7c8c5c9c%10c(c%13%11)c%14c5c%152)C3(C=%12C=C4)c2ccccc21
• InChI: InChI=1S/C47H14O2/c48-45-23-3-1-2-4-24(23)46-25-13-14-26-22-12-10-20-18-8-6-16-15-5-7-17-19-9-11-21(25)33-31(19)36-29(17)27(15)35-28(16)30(18)37-32(20)34(22)44(47(26,46)49-45)42-40(37)38(35)39(36)41(42)43(33)46/h1-14H
• InChIKey: NRAHVVOFULOJHF-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one?

The IUPAC name of 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one (CID 138964463) is 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one.

What is the SMILES notation for 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one?

The canonical SMILES for 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one is O=C1OC23C4=c5ccc6c7ccc8c9ccc%10c%11ccc%12c%13c(c%14c%15c2c5c6c2c7c8c5c9c%10c(c%13%11)c%14c5c%152)C3(C=%12C=C4)c2ccccc21.

What is the InChIKey of 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one?

The InChIKey is NRAHVVOFULOJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H14O2/c48-45-23-3-1-2-4-24(23)46-25-13-14-26-22-12-10-20-18-8-6-16-15-5-7-17-19-9-11-21(25)33-31(19)36-29(17)27(15)35-28(16)30(18)37-32(20)34(22)44(47(26,46)49-45)42-40(37)38(35)39(36)41(42)43(33)46/h1-14H.

What are the key properties of 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one?

29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one has a molecular weight of 610.63 g/mol, XLogP of 9.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 29-oxaoctadecacyclo[10.8.8.813,17.827,28.423,28.04,22.05,24.08,25.09,27.016,47.020,42.021,43.026,39.031,36.037,48.038,45.040,44.041,46]octatetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23(40),24,26(39),31,33,35,37,41,43,45,47-docosaen-30-one is sourced from PubChem (CID 138964463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).