Grundinformationen
- Standard-SMILES
CC(C)=C1C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1- InChIKey
KGMSWPSAVZAMKR-ONCXSQPRSA-N- Summenformel
- C20H30O2
- Durchschnittliche Molmasse
- 302,5 g/mol
- Monoisotopische Masse
- 302,2245802
Überblick
Neoabietic acid is a diterpenoid.
Namen und Bezeichner
- Bevorzugter Name
- Neoabietic acid
- IUPAC
- (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Namen und Synonyme
NEOABIETIC ACID471-77-2UNII-8I5YI4CXJ78I5YI4CXJ7CTCM 189Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-NSC 5007NSC-5007(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidBRN 2702391CTCM-189DTXSID8022038
Weitere Namen anzeigen
4-09-00-02177 (Beilstein Handbook Reference)1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R,4aR,4bS,10aR)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))-NeoabietateRefChem:165074DTXCID3020381-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))-
Datenbank-Bezeichner
- CAS
471-77-2- PubChem CID
- 221118
- DTXSID
DTXSID8022038- ChEBI
CHEBI:29653- UNII
- 8I5YI4CXJ7
- EC Number
- 634-885-5
- Nikkaji
- J67.044H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 552
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Zugehörige Reaktionen
1
Verknüpfte Notizen
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