10-deacetylbaccatin III

HCID 154272CAS 32981-86-5

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Grundinformationen

Standard-SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: YWLXLRUDGLRYDR-ZHPRIASZSA-N
Summenformel: C29H36O10
Durchschnittliche Molmasse: 544,6 g/mol
Monoisotopische Masse: 544,23084734

Namen und Bezeichner

Bevorzugter Name: 10-deacetylbaccatin III
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Englischer Name: 10-Deacetylbaccatin III
Summenformel: C29H36O10
Molmasse: 544.59

Namen und Synonyme

10-Deacetylbaccatin III32981-86-510-Deacetylbaccatine IIIUNII-4K6EWW2Z45CHEBI:1819310-DEACETYL-BACCATIN III10.BETA.-DEACETYLBACCATIN IIINSC 251677NSC-2516775beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 12B-(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,6,9,11-TETRAHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)

Weitere Namen anzeigen

10-DAB10-DEACETYLBACCATIN10-DAB Ⅲ10-DAB-III1-Deacetylbaccatin IIIDocetaxel EP Impurity E10-Deacetyl Baccatin lllóNH2484110DBA III

10-DB III((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid4-(Acetyloxy)-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acidRefChem:7745910-Deacetyl-baccatine III10BETA-DEACETYLBACCATIN III7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-

Datenbank-Bezeichner

CAS: 32981-86-5
PubChem CID: 154272
DTXSID: DTXSID80865659
ChEMBL: CHEMBL393912
ChEBI: CHEBI:18193
UNII: 4K6EWW2Z45
EC Number: 608-810-1
Nikkaji: J510.941H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 160 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 5
Schwere Atome: 39
Formalladung: 0
Komplexität: 1.090

Physikochemische Eigenschaften

Schmelzpunkt: 231 · 231-236 °C
Siedepunkt: 717 ℃ · 717℃
Dichte: 1.2007 · 1.2007 (rough estimate)
Brechungsindex: 1.5376 · 1.5376 (estimate)
Flammpunkt: 110 ° · >110°(230°F)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: methanol: soluble, clear, colorless (5 mg + 0.1 mL MeOH)
Aggregatzustand: Powder
pka: 11.5 · 11.50±0.70(Predicted)
Farbe: white
Wasserlöslichkeit: INSOLUBLE
InChIKey: YWLXLRUDGLRYDR-IYNRKYTHSA-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](O)C(=O)[C@]3(C)[C@@H](O)C[C@@]12[H]
LogP: 0.156 · 0.156 (est)
CAS Datenbank: 32981 · 32981-86-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (25%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H340 (50%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (50%): May cause cancer [Danger Carcinogenicity]；H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412 (25%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 CategoriesAcute Tox. 3 (25%)；Acute Tox. 3 (25%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；Acute Tox. 3 (25%)；STOT SE 3 (75%)；Muta. 1B (50%)；Carc. 1B (50%)；STOT RE 2 (50%)；Aquatic Chronic 3 (25%)

Sicherheitsdaten

wgk: 3
ridadr: 1544
hs_code: 29329990
risk_code: 23/24/25
hazard_code: T
safety_code: 45-38-36/37/39-28A-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 RE 2STOT SE 3