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158830-50-3

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Basic Information
CAS No.: 158830-50-3
Name: Δ6,7-Baccatin III
Article Data: 2
Molecular Structure:
Molecular Structure of 158830-50-3 (Δ6,7-Baccatin III)
Formula: C31H36O10
Molecular Weight: 568.61
Synonyms: Δ6,7-Baccatin III;(2aR,4aR,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,4a,6,9,10,11,12,12a,12b-decahydro-9,11-dihydroxy-4a,8,13,13-tetraMethyl-7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one
Density: 1.358 g/cm3
Boiling Point: 676.959 °C at 760 mmHg
Flash Point: 215.01 °C
Solubility: Soluble in chloroform, dichloromethane, DMSO, ethyl acetate and methanol
Appearance: Off-white solid
PSA: 145.66000
LogP: 2.45780
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Specification

The chemical with CAS registry number of 158830-50-3 is known as Δ6,7-Baccatin III. The formula is C31H36O10 and the molecular weight is 568.61. In addition, this chemical is a off-white solid which is soluble in chloroform, dichloromethane, DMSO, ethyl acetate and methanol. What's more, it is used as intermediate used in the preparation of pacitaxel derivatives.

Physical properties about Δ6,7-Baccatin III are: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.307; (4)ACD/LogD (pH 7.4): 1.307; (5)ACD/BCF (pH 5.5): 5.801; (6)ACD/BCF (pH 7.4): 5.801; (7)ACD/KOC (pH 5.5): 122.5; (8)ACD/KOC (pH 7.4): 122.499; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 144.134 cm3; (14)Molar Volume: 418.67 cm3; (15)Surface Tension: 60.199 dyne/cm; (16)Density: 1.358 g/cm3; (17)Flash Point: 215.01 °C; (18)Enthalpy of Vaporization: 104.393 kJ/mol; (19)Boiling Point: 676.959 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: CC1=C2[C@H](C(=O)[C@@]3(C=C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c5ccccc5)(CO4)OC(=O)C)C)OC(=O)C
2. InChI: InChI=1/C31H36O10/c1-16-20(34)14-31(37)26(40-27(36)19-10-8-7-9-11-19)24-29(6,13-12-21-30(24,15-38-21)41-18(3)33)25(35)23(39-17(2)32)22(16)28(31,4)5/h7-13,20-21,23-24,26,34,37H,14-15H2,1-6H3/t20-,21+,23+,24?,26-,29+,30-,31+/m0/s1
3. InChIKey: GKORGTAVTDVIOM-ZSFIGDEXBC
4. Std. InChI: InChI=1S/C31H36O10/c1-16-20(34)14-31(37)26(40-27(36)19-10-8-7-9-11-19)24-29(6,13-12-21-30(24,15-38-21)41-18(3)33)25(35)23(39-17(2)32)22(16)28(31,4)5/h7-13,20-21,23-24,26,34,37H,14-15H2,1-6H3/t20-,21+,23+,24?,26-,29+,30-,31+/m0/s1
5. Std. InChIKey: GKORGTAVTDVIOM-ZSFIGDEXSA-N