6H-Cyclopenta(def)chrysen-6-ol
Basic information
- CAS
143924-52-1- Standard SMILES
OC1c2cccc3ccc4c5ccccc5cc1c4c23- InChIKey
GESJVEUWYDSOMJ-UHFFFAOYSA-N- Molecular formula
- C19H12O
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.088815
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6H-Cyclopenta(def)chrysen-6-ol
- IUPAC
- pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaen-19-ol
- English name
- 4H-cyclopenta(def)chrysen-4-ol
- Molecular formula
- C19H12O
- Molecular weight
- 256.3
Names & synonyms
4H-Cyclopenta(def)chrysen-4-ol143924-52-1B0QIQ1968X4H-Cyclopenta[def]chrysen-4-olDTXSID609321716H-CYCLOPENTA(DEF)CHRYSEN-6-OLOH-CPCRefChem:100688DTXCID301360866CCRIS 6511UNII-B0QIQ1968X4-hydroxycyclopenta[def]chrysene
Show more names
6H-Cyclopenta[def]chrysen-6-ol
pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaen-19-olNS00116018Q27274228
Database identifiers
- CAS
143924-52-1- PubChem CID
- 119026
- DTXSID
DTXSID60932171- UNII
- B0QIQ1968X
- Nikkaji
- J503.675E
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 539.416 · 539.416±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.405 · 1.405±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.547 · 13.547±0.20(predicted)
- FDA UNII
- 0 QIQ1968X · B0QIQ1968X
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-hydroxycyclopenta[def]chrysene has known human metabolites that include 19-pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaenyl hydrogen sulfate.
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Compound notes
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