(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Grundinformationen
- CAS
553-21-9- Standard-SMILES
C=C1C(=O)OC2/C=C(/C)CC/C=C(/C)CCC12- InChIKey
HRYLQFBHBWLLLL-GYIATTAWSA-N- Summenformel
- C15H20O2
- Durchschnittliche Molmasse
- 232,32 g/mol
- Monoisotopische Masse
- 232,14632988
Namen und Bezeichner
- Bevorzugter Name
- (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
- IUPAC
- (6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
- Englischer Name
- Costunolide
- Summenformel
- C15H20O2
- Molmasse
- 232.32
Namen und Synonyme
NSC 106404(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-oneHRYLQFBHBWLLLL-GYIATTAWSA-NCyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-BRD-A49888826-001-01-8(E,E)-6-.alpha.-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid .gamma.-lactoneGermacra-1(10),4,11(13)-trien-12-oic acid, 6.alpha.-hydroxy-, .gamma.-lactone, (E,E)-6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one-, (3aS,6E,10E,11aR)-COSTUNDIDEcostunolidCostunlideCUSTUNOLIDE
Weitere Namen anzeigen
(3aS,6E,10E,11aR)-6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-oneCostulidecostunoideCOSTUNOLIDECosinolactone
Datenbank-Bezeichner
- CAS
553-21-9- PubChem CID
- 5367559
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 401
Experimentelle und physikochemische Eigenschaften
Boiling Point205.00 to 211.00 °C. @ 13.00 mm Hg
Melting Point106 - 107 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 106 · 106-107 °C
- Siedepunkt
- 385.4 · 385.4±42.0 °C(Predicted)
- Dichte
- 1.03 · 1.03±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- 10 mg/mL · DMSO: soluble10mg/mL (clear solution)
- Aggregatzustand
- powder
- Farbe
- white to beige
- InChI
- InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
- InChIKey
- HRYLQFBHBWLLLL-GRFSRWIASA-N
- SMILES
- O1C(=O)C(=C)[C@]2([H])CCC(C)=CCCC(C)=C[C@@]12[H] |t:10,15|
- LogP
- 4.049 · 4.049 (est)
- CAS Datenbank
- 553 · 553-21-9(CAS DataBase Reference)
- NIST chemische Informationen
- -1 · Germacra-1(10),4,11(13)-trien-12-oic acid, 6«alpha»-hydroxy-, «gamma»-lactone, (e,e)-(553-21-9)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29322090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-24/25
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Anwendungen
BeschreibungCostunolide is a germacranolide sesquiterpene lactone extracted from costus oil. With alantolactone and dehydrocostuslactone, it is a component of lactone mix used to elicit reactions in Compositae-sensitive patients. An erythema-multiform-like occupational contact dermatitis case occurred in a chemistry student after accidental exposure to costus oil (CJ Le Coz & JP Lepoittevin, unpublished results).
VerwendenCostunolide is the oil extracted from Saussurea lappa is used in perfumery and in the Orient for all kinds of diseases.
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Ergänzende Hinweise
DefinitionChEBI: Costunolide is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.
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