Baccatin Iii

HCID 65366CAS 27548-93-2

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Grundinformationen

Standard-SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N
Summenformel: C31H38O11
Durchschnittliche Molmasse: 586,6 g/mol
Monoisotopische Masse: 586,24141202

Namen und Bezeichner

Bevorzugter Name: Baccatin Iii
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Englischer Name: Baccatine III
Summenformel: C31H38O11
Molmasse: 586.63

Namen und Synonyme

Baccatin III27548-93-240K5PZ0K67CHEBI:32898DTXSID301029474NSC-3307537,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,9,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateRefChem:116207DTXCID501514724

Weitere Namen anzeigen

baccatin ⅢBaccatine ⅢBakading IIIBacardine IIIBaccatin III-RMBACCATIN III 98%Baccatine III,95%

636-675-9NSC330753BACCATINE IIIPaclitaxel EP Impurity NNSC 330753MFCD00153921C31H38O11[(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate

Datenbank-Bezeichner

CAS: 27548-93-2
PubChem CID: 65366
DTXSID: DTXSID301029474
ChEMBL: CHEMBL288043
ChEBI: CHEBI:32898
UNII: 40K5PZ0K67
EC Number: 636-675-9
Nikkaji: J82.234E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 166 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 7
Schwere Atome: 42
Formalladung: 0
Komplexität: 1.200

Physikochemische Eigenschaften

Schmelzpunkt: 229 · 229-234 °C
Siedepunkt: 562.81 °C · 562.81°C (rough estimate)
Dichte: 1.2062 · 1.2062 (rough estimate)
Brechungsindex: 1.5455 · 1.5455-1.5475
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: 125 mg/mL · DMSO : 125 mg/mL (213.08 mM; Need ultrasonic)
Aggregatzustand: Solid
pka: 12.76 · 12.76±0.70(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: insoluble
Stabilität: 4 Year · 4 Year Shelf Life
InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N
SMILES: O1C[C@@]2(OC(C)=O)[C@@]3([H])[C@H](OC(=O)C4=CC=CC=C4)[C@@]4(O)C(C)(C)C(=C(C)[C@@H](O)C4)[C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
CAS Datenbank: 27548 · 27548-93-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H350 (100%): May cause cancer [Danger Carcinogenicity]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 69 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Carc. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: 1544
hs_code: 29329990
risk_code: 45-46-22-36/37/38-48/20/22
hazard_code: T
safety_code: 53-22-26-36/37/39-45-24/25
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Carc. 1BEye Irrit. 2Muta. 1BSkin Irrit. 2STOT SE 3