22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol

C23H18O3 — CID 14974881

IUPAC22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol
SMILESCC12C3(O)c4ccccc4C1(O)c1ccccc1C2(O)c1ccccc13
InChIInChI=1S/C23H18O3/c1-20-21(24)14-8-2-3-9-15(14)22(20,25)18-12-6-7-13-19(18)23(20,26)17-11-5-4-10-16(17)21/h2-13,24-26H,1H3
InChIKeyLDXSGXNBFRIEJX-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.74
Rot. Bonds

About 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol

22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol (PubChem CID 14974881) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol.

Molecular Properties

Compound Name22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol
PubChem CID14974881
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol
SMILESCC12C3(O)c4ccccc4C1(O)c1ccccc1C2(O)c1ccccc13
InChIInChI=1S/C23H18O3/c1-20-21(24)14-8-2-3-9-15(14)22(20,25)18-12-6-7-13-19(18)23(20,26)17-11-5-4-10-16(17)21/h2-13,24-26H,1H3
InChIKeyLDXSGXNBFRIEJX-UHFFFAOYSA-N
XLogP2.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol?
The IUPAC name of 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol (CID 14974881) is 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol.
What is the SMILES notation for 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol?
The canonical SMILES for 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol is CC12C3(O)c4ccccc4C1(O)c1ccccc1C2(O)c1ccccc13.
What is the InChIKey of 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol?
The InChIKey is LDXSGXNBFRIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c1-20-21(24)14-8-2-3-9-15(14)22(20,25)18-12-6-7-13-19(18)23(20,26)17-11-5-4-10-16(17)21/h2-13,24-26H,1H3.
What are the key properties of 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol?
22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol has a molecular weight of 342.39 g/mol, XLogP of 2.74, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1,8,15-triol is sourced from PubChem (CID 14974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).