octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione

C32H20O2 — CID 75586920

IUPACoctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C32H20O2/c33-31-21-11-5-6-12-22(21)32(34)30-28-24-14-18-8-2-1-7-17(18)13-23(24)27(29(30)31)25-15-19-9-3-4-10-20(19)16-26(25)28/h1-16,27-30H
InChIKeyRRAQWFRCRWPTSY-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.90
Rot. Bonds

About octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione

octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione (PubChem CID 75586920) has the molecular formula C32H20O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione.

Molecular Properties

Compound Nameoctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
PubChem CID75586920
Molecular FormulaC32H20O2
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Nameoctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione
SMILESO=C1c2ccccc2C(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12
InChIInChI=1S/C32H20O2/c33-31-21-11-5-6-12-22(21)32(34)30-28-24-14-18-8-2-1-7-17(18)13-23(24)27(29(30)31)25-15-19-9-3-4-10-20(19)16-26(25)28/h1-16,27-30H
InChIKeyRRAQWFRCRWPTSY-UHFFFAOYSA-N
XLogP6.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione with MolForge

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Related Compounds

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
(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
CID 50941432
hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,15,19,21,23-nonaene-14,17-dione
CID 139244724
bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
CID 139145378
17-azahexacyclo[10.9.2.02,11.04,9.013,21.015,19]tricosa-2,4,6,8,10,13,15,18,20-nonaene-22,23-dione
CID 58855036
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
24,25,26,27-tetrachlorooctacyclo[10.10.6.124,27.02,11.04,9.013,22.015,20.023,28]nonacosa-2,4,6,8,10,13,15,17,19,21,25-undecaen-29-one
CID 58676573
(1S,16R)-hexacyclo[14.6.2.02,15.04,13.06,11.017,22]tetracosa-2,4,6,8,10,12,14,17,19,21-decaene-23,24-diol
CID 57387958
(1R,2S,11R,12S)-15-hydroxytetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 132516042
2-hydroxyindene-1,3-dione
CID 10219583

Frequently Asked Questions

What is the IUPAC name of octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione?
The IUPAC name of octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione (CID 75586920) is octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione.
What is the SMILES notation for octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione?
The canonical SMILES for octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione is O=C1c2ccccc2C(=O)C2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)C12.
What is the InChIKey of octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione?
The InChIKey is RRAQWFRCRWPTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O2/c33-31-21-11-5-6-12-22(21)32(34)30-28-24-14-18-8-2-1-7-17(18)13-23(24)27(29(30)31)25-15-19-9-3-4-10-20(19)16-26(25)28/h1-16,27-30H.
What are the key properties of octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione?
octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione has a molecular weight of 436.51 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-4,6,8,13,15,17,19,21,23,25,27,29,31-tridecaene-3,10-dione is sourced from PubChem (CID 75586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).