Taxane

Paclitaxel Impurity 7 · 6,10-Methanobenzocyclodecene, tetradecahydro-4,9,12a,13,13-pentamethyl-, (4R,4aR,6S,9R,10S,12aR)-

Identifikatoren & physikalische Daten

CAS No.	1605-68-1
Summenformel	C20H36
Durchschnittliche Molmasse	276,5 g/mol
Monoisotopische Masse	276,28170115 g/mol
SMILES	C[C@@H]1CCC[C@@]2(C)CC[C@H]3[C@H](C)CC[C@@H](C[C@H]12)C3(C)C
InChIKey	DKPFODGZWDEEBT-QFIAKTPHSA-N
PubChem CID	9548828
ChEBI	CHEBI:36064
DTXSID	DTXSID70936327

XLogP	8,1
Polarare Oberfläche (TPSA)	0
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	0
Frei drehbare Bindungen	0
Schwere Atome	20
Formalladung	0
Komplexität	355
Siedepunkt	338.5±9.0 °C(Predicted)
Dichte	0.860±0.06 g/cm3(Predicted)
InChI	InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20-/m1/s1
InChIKey	DKPFODGZWDEEBT-AFFULRRLSA-N
SMILES	[C@@]12([H])[C@H](C)CCC[C@]1(C)CC[C@]1([H])C(C)(C)[C@]([H])(C2)CC[C@H]1C

Taxane is a microtubule-binding chemotherapeutic agent, isolated from the phloem (inner bark) of the Pacific yew, Taxus brevifolia.