Basic information
- CAS
133524-69-3- 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](N)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
QCOGLDHTESFSPY-BFLUDPMCSA-N- Molecular formula
- C38H45NO12
- Average molar mass
- 707.8 g/mol
- Monoisotopic mass
- 707.29417587
Names & identifiers
- Preferred name
- 10-Deacetyl-3'-debenzoylpaclitaxel
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-amino-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
- English name
- N-Deboc-Docetaxel
- Molecular formula
- C38H45NO12
- Molecular weight
- 707.76
Names & synonyms
133524-69-3N-Deboc-docetaxelEG6AN1S5YTUNII-EG6AN1S5YT10-Deacetyl-3'-debenzoylpaclitaxel10-Deacetylbaccatin III 13-[BETA(S)-AMINO-ALPHA(R)-HYDROXYPHENYLPROPIONATE]10-DEACETYLBACCATIN III 13-[.BETA.(S)-AMINO-.ALPHA.(R)-HYDROXYPHENYLPROPIONATE]BENZENEPROPANOIC ACID, .BETA.-AMINO-.ALPHA.-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-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, (.ALPHA.R,.BETA.S)-10-DEACETYLBACCATIN III 13-(BETA(S)-AMINO-ALPHA(R)-HYDROXYPHENYLPROPIONATE)BENZENEPROPANOIC ACID, BETA-AMINO-ALPHA-HYDROXY-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-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, (ALPHAR,BETAS)-Benzenepropanoic acid, beta-amino-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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, (alphaR,betaS)-
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,430
Physicochemical properties
- Melting point
- 150 °C · >150°C (dec.)
- Boiling point
- 846 · 846.0±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.19 · 10.19±0.45(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 6 AN1S5YT · EG6AN1S5YT
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H361
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
UsesN-DesBoc Docetaxel is an impurity in the synthesis of Docetaxel (D494420), a semisynthetic derivative of Paclitaxel. An antimitotic agent that promotes the assembly of micro-tubules and inhibits their de-polymerization to free tubulin. An antine oplastic.
Suppliers45 total
陕西格列弗生物科技研究有限责任公司18409274651; 13892423764 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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