heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione

C28H18O2 — CID 58291612

IUPACheptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
SMILESO=C1C=CC(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C28H18O2/c29-23-9-10-24(30)28-26-20-12-16-6-2-1-5-15(16)11-19(20)25(27(23)28)21-13-17-7-3-4-8-18(17)14-22(21)26/h1-14,25-28H
InChIKeySROQEYHABQMBJW-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.52
Rot. Bonds

About heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione

heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione (PubChem CID 58291612) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione.

Molecular Properties

Compound Nameheptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
PubChem CID58291612
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Nameheptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
SMILESO=C1C=CC(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C28H18O2/c29-23-9-10-24(30)28-26-20-12-16-6-2-1-5-15(16)11-19(20)25(27(23)28)21-13-17-7-3-4-8-18(17)14-22(21)26/h1-14,25-28H
InChIKeySROQEYHABQMBJW-UHFFFAOYSA-N
XLogP5.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione?
The IUPAC name of heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione (CID 58291612) is heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione.
What is the SMILES notation for heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione?
The canonical SMILES for heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione is O=C1C=CC(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12.
What is the InChIKey of heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione?
The InChIKey is SROQEYHABQMBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c29-23-9-10-24(30)28-26-20-12-16-6-2-1-5-15(16)11-19(20)25(27(23)28)21-13-17-7-3-4-8-18(17)14-22(21)26/h1-14,25-28H.
What are the key properties of heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione?
heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione has a molecular weight of 386.45 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione is sourced from PubChem (CID 58291612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).