octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one

C34H20O — CID 87342154

IUPACoctacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
SMILESO=C1CC=Cc2cc3cc4ccc5cc6cc7cc8ccccc8cc7cc6cc5c4cc3cc21
InChIInChI=1S/C34H20O/c35-34-7-3-6-22-12-27-13-23-8-9-24-14-28-15-25-10-20-4-1-2-5-21(20)11-26(25)16-29(28)17-31(24)32(23)18-30(27)19-33(22)34/h1-6,8-19H,7H2
InChIKeyXWCMMSYEEOHDFQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP9.21
Rot. Bonds

About octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one

octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one (PubChem CID 87342154) has the molecular formula C34H20O and a molecular weight of 444.53 g/mol. Its IUPAC name is octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one.

Molecular Properties

Compound Nameoctacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
PubChem CID87342154
Molecular FormulaC34H20O
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Nameoctacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
SMILESO=C1CC=Cc2cc3cc4ccc5cc6cc7cc8ccccc8cc7cc6cc5c4cc3cc21
InChIInChI=1S/C34H20O/c35-34-7-3-6-22-12-27-13-23-8-9-24-14-28-15-25-10-20-4-1-2-5-21(20)11-26(25)16-29(28)17-31(24)32(23)18-30(27)19-33(22)34/h1-6,8-19H,7H2
InChIKeyXWCMMSYEEOHDFQ-UHFFFAOYSA-N
XLogP9.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one?
The IUPAC name of octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one (CID 87342154) is octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one.
What is the SMILES notation for octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one?
The canonical SMILES for octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one is O=C1CC=Cc2cc3cc4ccc5cc6cc7cc8ccccc8cc7cc6cc5c4cc3cc21.
What is the InChIKey of octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one?
The InChIKey is XWCMMSYEEOHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O/c35-34-7-3-6-22-12-27-13-23-8-9-24-14-28-15-25-10-20-4-1-2-5-21(20)11-26(25)16-29(28)17-31(24)32(23)18-30(27)19-33(22)34/h1-6,8-19H,7H2.
What are the key properties of octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one?
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one has a molecular weight of 444.53 g/mol, XLogP of 9.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one is sourced from PubChem (CID 87342154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).