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84964-13-6

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Basic Information
CAS No.: 84964-13-6
Name: (3alpha,14beta,16alpha)-11-bromo-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylic acid
Molecular Structure:
Molecular Structure of 84964-13-6 ((3alpha,14beta,16alpha)-11-bromo-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylic acid)
Formula: C20H23BrN2O3
Molecular Weight: 419.31
Synonyms: 9,10-Secoergosta-5(Z),7(E),10(19),22(E)-tetraen-3beta-yl 5-oxo-L-prolinate;(3α,14β,16α)-11-Bromo-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylic acid;AC1L4KI6;
Density: 1.69 g/cm3
Boiling Point: 616.4 °C at 760 mmHg
Flash Point: 326.6 °C
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  • Eburnamenine-14-carboxylic acid, 11-bromo-14,15-dihydro-14-hydroxy-, (3α,14β,16α)-

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    84964-13-6

    Eburnamenine-14-carboxylic acid, 11-bromo-14,15-dihydro-14-hydroxy-, (3α,14β,16α)-

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Specification

The Eburnamenine-14-carboxylic acid, 11-bromo-14,15-dihydro-14-hydroxy-, (3α,14β,16α)-, with the CAS registry number 84964-13-6, is also known as 9,10-Secoergosta-5(Z),7(E),10(19),22(E)-tetraen-3beta-yl 5-oxo-L-prolinate. This chemical's molecular formula is C20H23BrN2O3 and molecular weight is 419.31. What's more, its systematic name is (3α,14β,16α)-11-bromo-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylic acid.

Physical properties of Eburnamenine-14-carboxylic acid, 11-bromo-14,15-dihydro-14-hydroxy-, (3α,14β,16α)- are: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.35; (8)ACD/KOC (pH 7.4): 5.13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.7 Å2; (13)Index of Refraction: 1.749; (14)Molar Refractivity: 100.87 cm3; (15)Molar Volume: 247.7 cm3; (16)Polarizability: 39.99×10-24cm3; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.69 g/cm3; (19)Flash Point: 326.6 °C; (20)Enthalpy of Vaporization: 96.12 kJ/mol; (21)Boiling Point: 616.4 °C at 760 mmHg; (22)Vapour Pressure: 4.72E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)O)O)C=C(C=C5)Br
(2)Isomeric SMILES: CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)O)O)C=C(C=C5)Br
(3)InChI: InChI=1S/C20H23BrN2O3/c1-2-19-7-3-8-22-9-6-14-13-5-4-12(21)10-15(13)23(16(14)17(19)22)20(26,11-19)18(24)25/h4-5,10,17,26H,2-3,6-9,11H2,1H3,(H,24,25)/t17-,19+,20+/m1/s1
(4)InChIKey: FBEGJYJKZSOHNQ-HOJAQTOUSA-N