pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione

C23H14O2 — CID 101357133

IUPACpentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione
SMILESO=C1C(=O)c2cc3c(cc2-c2ccccc21)=CC1=CC=CC=C(C=3)C1
InChIInChI=1S/C23H14O2/c24-22-19-8-4-3-7-18(19)20-12-16-10-14-5-1-2-6-15(9-14)11-17(16)13-21(20)23(22)25/h1-8,10-13H,9H2
InChIKeyLVJLTUOBWHBBLI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.12
Rot. Bonds

About pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione

pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione (PubChem CID 101357133) has the molecular formula C23H14O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione.

Molecular Properties

Compound Namepentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione
PubChem CID101357133
Molecular FormulaC23H14O2
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Namepentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione
SMILESO=C1C(=O)c2cc3c(cc2-c2ccccc21)=CC1=CC=CC=C(C=3)C1
InChIInChI=1S/C23H14O2/c24-22-19-8-4-3-7-18(19)20-12-16-10-14-5-1-2-6-15(9-14)11-17(16)13-21(20)23(22)25/h1-8,10-13H,9H2
InChIKeyLVJLTUOBWHBBLI-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione?
The IUPAC name of pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione (CID 101357133) is pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione.
What is the SMILES notation for pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione?
The canonical SMILES for pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione is O=C1C(=O)c2cc3c(cc2-c2ccccc21)=CC1=CC=CC=C(C=3)C1.
What is the InChIKey of pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione?
The InChIKey is LVJLTUOBWHBBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O2/c24-22-19-8-4-3-7-18(19)20-12-16-10-14-5-1-2-6-15(9-14)11-17(16)13-21(20)23(22)25/h1-8,10-13H,9H2.
What are the key properties of pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione?
pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione has a molecular weight of 322.36 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[16.4.1.03,16.05,14.06,11]tricosa-1(22),2,4,6,8,10,14,16,18,20-decaene-12,13-dione is sourced from PubChem (CID 101357133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).