Name: Deacetyltaxol
SKU: 78432-77-6

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Basic Information

Molecular Structure:
CAS No.:	78432-77-6
Name:	Deacetyltaxol
Article Data:	23

Formula:	C₄₅H₄₉NO₁₃
Molecular Weight:	811.883
Synonyms:	Benzenepropanoicacid, b-(benzoylamino)-a-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-ylester, [2aR-[2aa,4b,4ab,6b,9a(aR,bS),11a,12a,12aa,12ba]]-;10-Deacetylpaclitaxel;10-Deacetyltaxol;10-Deacetyltaxol A;10-Desacetylpaclitaxel;10-Desacetyltaxol;10-O-Deacetyltaxol;
Density:	1.41 g/cm³
Melting Point:	182-184oC
Boiling Point:	959.5 °C at 760 mmHg
Flash Point:	534.1 °C
Safety:	24/25
PSA:	215.22000
LogP:	3.55580

Synthetic route

: 7722-84-1
dihydrogen peroxide

: 33069-62-4
taxol

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With sodium hydrogencarbonate In tetrahydrofuran	96%

: 33069-62-4
taxol

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With dihydrogen peroxide; sodium hydrogencarbonate In tetrahydrofuran for 24h; Ambient temperature;	95%

: 114915-18-3
C51H51Cl6NO17

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With acetic acid; zinc In methanol at 60℃; for 2h;	90%
With acetic acid; zinc In methanol

: 33069-62-4
taxol

A: 78432-77-6
10-deacetylpaclitaxel

B: 7-Epi-10-Deacetylpaclitaxel

Conditions

Conditions	Yield
With zinc dibromide In methanol for 48h; Ambient temperature;	A 36% B 29%
With water; scandium tris(trifluoromethanesulfonate) In methanol at 40℃; for 72h; Deacetylation;

: 7-O-(β-xylosyl)-10-deacetyltaxol

A: 78432-77-6
10-deacetylpaclitaxel

B: 7-Epi-10-Deacetylpaclitaxel

Conditions

Conditions	Yield
With Enterobacter sp. CGMCC 2487 In N,N-dimethyl-formamide at 26℃; for 216h; pH=6; PBS buffer; Microbiological reaction;	A 29% B 6.9%

: 197013-82-4
7-α-glucosyloxyacetyl paclitaxel

A: 32981-86-5
10-deacetylbaccatin III

B: 78432-77-6
10-deacetylpaclitaxel

C: 33069-62-4
taxol

D: 105454-04-4
7-epipaclitaxel

Conditions

Conditions	Yield
With Marchantia polymorpha; BG-11 medium at 25℃; Further byproducts.;	A 8% B 10% C 17% D 8%

...Expand

: 197013-82-4
7-α-glucosyloxyacetyl paclitaxel

A: 78432-77-6
10-deacetylpaclitaxel

B: 33069-62-4
taxol

Conditions

Conditions	Yield
With Glycine max; BG-11 medium at 25℃;	A 6% B 16%

: 7-Acetyl-10-deacetyltaxol

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With dihydrogen peroxide; sodium hydrogencarbonate In tetrahydrofuran Ambient temperature;

: 7-O-(β-xylosyl)-10-deacetyltaxol

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With sodium periodate; sulfuric acid; acetic acid; phenylhydrazine 1.) DMF, 3 h, 2.) 60 deg C, 3 h; Yield given. Multistep reaction;
Stage #1: 7-O-(β-xylosyl)-10-deacetyltaxol With sodium periodate; sulfuric acid In methanol; chloroform; water at 20℃; for 3h; Stage #2: With acetic acid; phenylhydrazine In methanol; water at 50℃; for 2h;
Stage #1: 7-O-(β-xylosyl)-10-deacetyltaxol With sodium periodate; sulfuric acid In methanol; chloroform at 20℃; for 3h; Stage #2: With acetic acid; phenylhydrazine In methanol at 50℃; for 2h;
With recombinant β-xylosidase Dt-xyl3 from Dictyoglomus turgidum In aq. phosphate buffer; dimethyl sulfoxide at 60℃; for 0.5h; pH=4.5; Kinetics; Catalytic behavior; Reagent/catalyst; Temperature; pH-value; Concentration; Enzymatic reaction;

: C47H50ClNO14

: 78432-77-6
10-deacetylpaclitaxel

Conditions

Conditions	Yield
With methanol at 20℃; Solvolysis;

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Specification

The Deacetyltaxol, with the CAS registry number 78432-77-6, belongs to the following product categories: Miscellaneous Biochemicals; Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of the chemical is C₄₅H₄₉NO₁₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 6.74; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.74; (4)ACD/LogD (pH 7.4): 6.74; (5)ACD/BCF (pH 5.5): 77665.09; (6)ACD/BCF (pH 7.4): 77652.99; (7)ACD/KOC (pH 5.5): 110154.85; (8)ACD/KOC (pH 7.4): 110137.68; (9)#H bond acceptors: 14; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 162.43 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 209.68 cm³; (15)Molar Volume: 573.2 cm³; (16)Polarizability: 83.12×10^-24cm³; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 534.1 °C; (20)Enthalpy of Vaporization: 146.36 kJ/mol; (21)Boiling Point: 959.5 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]5C(=C4/[C@@H](O)C(=O)[C@]7([C@H]([C@H](OC(=O)c3ccccc3)[C@@](O)(C4(C)C)C5)[C@@]6(OC(=O)C)[C@H](OC6)C[C@@H]7O)C)/C
(2)InChI: O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]5C(=C4/[C@@H](O)C(=O)[C@]7([C@H]([C@H](OC(=O)c3ccccc3)[C@@](O)(C4(C)C)C5)[C@@]6(OC(=O)C)[C@H](OC6)C[C@@H]7O)C)/C
(3)InChIKey: TYLVGQKNNUHXIP-MHHARFCSBM

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Specification