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2-Deacetoxytaxinine B

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Name

2-Deacetoxytaxinine B

EINECS N/A
CAS No. 191547-12-3 Density 1.21 g/cm3
PSA 122.27000 LogP 5.32450
Solubility N/A Melting Point 240 °C (decomp)
Formula C35H42O9 Boiling Point 669.7 °C at 760 mmHg
Molecular Weight 606.70300 Flash Point 275.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 191547-12-3 (2-Deacetoxytaxinine B) Hazard Symbols N/A
Synonyms

(5α,7β,9α,10β)-7,9,10-tris(acetyloxy)-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylprop-2-enoate;191547-12-3;

 

2-Deacetoxytaxinine B Specification

The 2-Deacetoxytaxinine B has the CAS registry number 191547-12-3. This chemical's molecular formula is C35H42O9 and molecular weight is 606.7. What's more, its systematic name is (5α,7β,9α,10β)-7,9,10-tris(acetyloxy)-13-oxotaxa-4(20),11-dien-5-yl (2E)-3-phenylprop-2-enoate. 

Physical properties of 2-Deacetoxytaxinine B are: (1)ACD/LogP: 5.89; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.89; (4)ACD/LogD (pH 7.4): 5.89; (5)ACD/BCF (pH 5.5): 17758.6; (6)ACD/BCF (pH 7.4): 17758.6; (7)ACD/KOC (pH 5.5): 38310.16; (8)ACD/KOC (pH 7.4): 38310.16; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 122.27 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 161.24 cm3; (15)Molar Volume: 498.9 cm3; (16)Polarizability: 63.92×10-24 cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 275.2 °C; (20)Enthalpy of Vaporization: 98.42 kJ/mol; (21)Boiling Point: 669.7 °C at 760 mmHg; (22)Vapour Pressure: 8.46E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O[C@H]2C[C@H](OC(=O)\C=C\c1ccccc1)/C(=C)[C@H]3C[C@@H]4CC(=O)\C(=C(\[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]23C)C4(C)C)C)C
(2)InChI: InChI=1/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
(3)InChIKey: OBBKIKZFVSBXJQ-QJKHZRRKBR

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