hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol

C26H16O — CID 126662128

IUPAChexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
SMILESOc1cccc2c3ccc4ccc5ccccc5c4c3c3ccccc3c12
InChIInChI=1S/C26H16O/c27-23-11-5-10-20-22-15-14-17-13-12-16-6-1-2-7-18(16)24(17)26(22)21-9-4-3-8-19(21)25(20)23/h1-15,27H
InChIKeyXTJBTKMLZBSLBA-UHFFFAOYSA-N
MW344.41 g/mol
LogP7.16
Rot. Bonds

About hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol

hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol (PubChem CID 126662128) has the molecular formula C26H16O and a molecular weight of 344.41 g/mol. Its IUPAC name is hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol.

Molecular Properties

Compound Namehexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
PubChem CID126662128
Molecular FormulaC26H16O
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Namehexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
SMILESOc1cccc2c3ccc4ccc5ccccc5c4c3c3ccccc3c12
InChIInChI=1S/C26H16O/c27-23-11-5-10-20-22-15-14-17-13-12-16-6-1-2-7-18(16)24(17)26(22)21-9-4-3-8-19(21)25(20)23/h1-15,27H
InChIKeyXTJBTKMLZBSLBA-UHFFFAOYSA-N
XLogP7.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol?
The IUPAC name of hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol (CID 126662128) is hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol.
What is the SMILES notation for hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol?
The canonical SMILES for hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol is Oc1cccc2c3ccc4ccc5ccccc5c4c3c3ccccc3c12.
What is the InChIKey of hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol?
The InChIKey is XTJBTKMLZBSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O/c27-23-11-5-10-20-22-15-14-17-13-12-16-6-1-2-7-18(16)24(17)26(22)21-9-4-3-8-19(21)25(20)23/h1-15,27H.
What are the key properties of hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol?
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol has a molecular weight of 344.41 g/mol, XLogP of 7.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol is sourced from PubChem (CID 126662128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).