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Benzenepropanoic acid, b-(benzoylamino)-a-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-ylester, (aR,bS)- (78432-77-6)

Identification
Name:Benzenepropanoic acid, b-(benzoylamino)-a-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-ylester, (aR,bS)-
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;
CAS:78432-77-6
Molecular Formula: C45H49NO13
Molecular Weight: 811.88
InChI: InChI=1/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Molecular Structure: (C45H49NO13) Benzenepropanoicacid, b-(benzoylamino)-a-hydroxy-,12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10...
Properties
Melting Point: 182-184?C
Density:1.41 g/cm3
Refractive index:1.652
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

Usage:A semi-synthetic precursor of Paclitaxel
Safety Data
 

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