10-Deacetyltaxol

HCID 155831

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Grundinformationen

CAS: 78432-77-6
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](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: TYLVGQKNNUHXIP-MHHARFCSSA-N
Summenformel: C45H49NO13
Durchschnittliche Molmasse: 811,9 g/mol
Monoisotopische Masse: 811,32039063

Überblick

Deacetyltaxol is a taxane diterpenoid.

Namen und Bezeichner

Bevorzugter Name: 10-Deacetyltaxol
IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-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: Deacetyltaxol
Summenformel: C45H49NO13
Molmasse: 811.87

Namen und Synonyme

10-Deacetyltaxol78432-77-610-Deacetylpaclitaxel10-deacetyl-paclitaxelB77R96LJLK10-Deacetyl-7-epitaxol[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateDTXSID00999763Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-NSC656201((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateBenzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-

Weitere Namen anzeigen

10-DAT10-O-deacetylpaclitaxel10-DEPDeacetyltaxol CAS10-O-DeacetyltaxolDEACETYLTAXOL, 10-Deacetyl Paclitaxel

RefChem:437010DTXCID301426733630-570-1DEACETYLTAXOL10-Desacetyl Paclitaxel10-DesacetyltaxolPaclitaxel EP Impurity GMFCD01075780

Datenbank-Bezeichner

CAS: 78432-77-6
PubChem CID: 155831
DTXSID: DTXSID00999763
ChEMBL: CHEMBL302324
ChEBI: CHEBI:228861
UNII: B77R96LJLK
EC Number: 630-570-1
Nikkaji: J510.942F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 215 Å²
H-Brücken-Donoren: 5
H-Brücken-Akzeptoren: 13
Frei drehbare Bindungen: 12
Schwere Atome: 59
Formalladung: 0
Komplexität: 1.680

Physikochemische Eigenschaften

Schmelzpunkt: 182 · 182-184C
Siedepunkt: 959.5 · 959.5±65.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 11.31 · 11.31±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChIKey: TYLVGQKNNUHXIP-ROFCLTHDNA-N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.