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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(b-D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-ylester, (aR,bS)- (90332-63-1)

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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(b-D-xylopyranosyloxy)-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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(b-D-xylopyranosyloxy)-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-Deacetyl-7-xylosylpaclitaxel;10-Deacetyl-7-xylosyltaxol;10-Deacetylpaclitaxel 7-xyloside;10-Deacetyltaxol 7-xyloside;7-Xylosyl-10-deacetyltaxol;7b-Xylosyl-10-deacetyltaxol;
CAS:	90332-63-1
Molecular Formula:	C₅₀H₅₇NO₁₇
Molecular Weight:	943.98
Molecular Structure:
Properties
Flash Point:	1068.4 °C at 760 mmHg
Boiling Point:	1068.4 °C at 760 mmHg
Density:	1.46 g/cm3
Specification:	The systematic name of 7-Xylosyl-10-deacetyltaxol is (2α,5β,7β,10β,13α)-4-(acetyloxy)-1,10-dihydroxy-13-({(2R)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-7-(L-xylopyranosyloxy)-5,20-epoxytax-11-en-2-yl benzoate. With the CAS registry number 90332-63-1, it is also named as 10-Deacetylpaclitaxel 7-xyloside. The product's molecular formula is C₅₀H₅₇NO₁₇ and its molecular weight is 943.98. The other characteristics of 7-Xylosyl-10-deacetyltaxol can be summarized as: (1)ACD/LogP: 7.18; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 7.18; (4)ACD/LogD (pH 7.4): 7.18; (5)ACD/BCF (pH 5.5): 167161.2; (6)ACD/BCF (pH 7.4): 167130.73; (7)ACD/KOC (pH 5.5): 190554.53; (8)ACD/KOC (pH 7.4): 190519.81; (9)H bond acceptors: 18; (10)H bond donors: 7; (11)Freely Rotating Bonds: 20; (12)Polar Surface Area: 199.35 Å²; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 237.26 cm³; (15)Molar Volume: 642.5 cm³; (16)Polarizability: 94.05×10^-24cm³; (17)Surface Tension: 77.3 dyne/cm; (18)Density: 1.46 g/cm³; (19)Flash Point: 599.9 °C; (20)Enthalpy of Vaporization: 164.02 kJ/mol; (21)Boiling Point: 1068.4 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C. People can use the following data to convert to the molecule structure. (1)SMILES:O=C(c1ccccc1)NC(c2ccccc2)[C@@H](O)C(=O)O[C@@H]7C(=C6/[C@@H](O)C(=O)[C@@]4([C@@H](OC3OC[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]8OC[C@@]8(OC(=O)C)[C@H]4[C@H](OC(=O)c5ccccc5)[C@@](O)(C6(C)C)C7)C)/C (2)InChI:InChI=1/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31-,32-,33+,35,36+,37+,38+,39-,40-,42-,46,48+,49-,50+/m0/s1
Flash Point:	1068.4 °C at 760 mmHg
Safety Data

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