CAS No.90332-66-4,XYLOTAXOL, 7-(RG) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	90332-66-4
Name:	XYLOTAXOL, 7-(RG)

Formula:	C₅₂H₅₉NO₁₈
Molecular Weight:	986.03636
Synonyms:	Taxol-7-xyloside;Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR,βS),11α,12α,12aα,12bα]]-;7-Xylosylpaclitaxel;7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.;Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(D-xylopyranosyloxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-;7-(β-Xylosyl)taxol;
Density:	1.451 g/cm³
Boiling Point:	1062.337 °C at 760 mmHg
Flash Point:	596.28 °C
PSA:	280.21000
LogP:	2.58990

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Specification

The CAS register number of 7-Xylosyltaxol is 90332-66-4. The molecular formula about this chemical is C₅₂H₅₉NO₁₈ and the molecular weight is 986.03636.

Physical properties about 7-Xylosyltaxol are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 503911; (6)ACD/BCF (pH 7.4): 503888; (7)ACD/KOC (pH 5.5): 420064; (8)ACD/KOC (pH 7.4): 420046; (9)#H bond acceptors: 19; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 280.21 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 246.845 cm³; (15)Molar Volume: 679.763 cm³; (16)Polarizability: 97.857x10^-24cm³; (17)Surface Tension: 74.019 dyne/cm; (18)Density: 1.451 g/cm³; (19)Flash Point: 596.28 °C; (20)Enthalpy of Vaporization: 163.011 kJ/mol; (21)Boiling Point: 1062.337 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)OC(=O)C
(2)InChI: InChI=1/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
(3)InChIKey: ZVEGOBHUZTXSFK-TZIKQHFSBO
(4)Std. InChI: InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
(5)Std. InChIKey: ZVEGOBHUZTXSFK-TZIKQHFSSA-N