Product Name

  • Name

    Baccatin VI

  • EINECS
  • CAS No. 57672-79-4
  • Density 1.33 g/cm3
  • Solubility
  • Melting Point
  • Formula C37H46O14
  • Boiling Point 716.6 °C at 760 mmHg
  • Molecular Weight 714.75
  • Flash Point 212.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 57672-79-4 (Baccatin VI)
  • Hazard Symbols
  • Synonyms 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-;(2α,5β,7β,9β,10β,13α)-4,7,9,10,13-Pentakis(acetyloxy)-1-hydroxy-5,20-epoxytax-11-en-2-yl benzoate;
  • PSA 187.26000
  • LogP 3.15680

Baccatin VI Specification

The Baccatin VI, with the CAS registry number 57672-79-4, is also known as 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 12-benzoate, (2aR,4S,4aS,5R,6R,9S,11S,12S,12aR,12bS)-. This chemical's molecular formula is C37H46O14 and molecular weight is 714.75. What's more, its systematic name is (2α,5β,7β,9β,10β,13α)-4,7,9,10,13-pentakis(acetyloxy)-1-hydroxy-5,20-epoxytax-11-en-2-yl benzoate. 

Physical properties of Baccatin VI are: (1)ACD/LogP: 5.17; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.17; (4)ACD/LogD (pH 7.4): 5.17; (5)ACD/BCF (pH 5.5): 5028.23; (6)ACD/BCF (pH 7.4): 5028.19; (7)ACD/KOC (pH 5.5): 15526.22; (8)ACD/KOC (pH 7.4): 15526.09; (9)#H bond acceptors: 14; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 176.26 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 175.88 cm3; (15)Molar Volume: 536.6 cm3; (16)Polarizability: 69.72×10-24cm3; (17)Surface Tension: 56.1 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 212.1 °C; (20)Enthalpy of Vaporization: 109.94 kJ/mol; (21)Boiling Point: 716.6 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]4/C5=C(\C)[C@@H](OC(=O)C)[C@@H2][C@@](O)([C@@H](OC(=O)c1ccccc1)[C@H]2[C@]([C@@H](OC(=O)C)C[C@H]3OC[C@@]23OC(=O)C)(C)[C@@H]4OC(=O)C)C5(C)C)C
(2)InChI: InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31+,32-,35+,36-,37+/m0/s1
(3)InChIKey: UJFKTEIDORFVQS-QFJIGNLWSA-N

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