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148262-19-5

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Basic Information
CAS No.: 148262-19-5
Name: [5R-(5alpha,5abeta,8aalpha,9beta)]-9-[2-[N-[2-(Dimethylamino)ethyl]-N-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6-one
Molecular Structure:
Molecular Structure of 148262-19-5 ([5R-(5alpha,5abeta,8aalpha,9beta)]-9-[2-[N-[2-(Dimethylamino)ethyl]-N-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6-one)
Formula: C28H36N2O7
Molecular Weight: 512.60
Synonyms: Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,9-[2-[[2-(dimethylamino)ethyl]methylamino]ethyl]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,[5R-(5a,5ab,8aa,9b)]-;TOP 53;TOP-53 (free base);
Density: 1.236g/cm3
Boiling Point: 641.7°C at 760 mmHg
Flash Point: 341.9°C
PSA: 89.93000
LogP: 3.03990
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  • Top-53

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    148262-19-5

    Top-53

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Specification

The TOP-53 (free base) with the CAS number 148262-19-5 is also called Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,9-[2-[[2-(dimethylamino)ethyl]methylamino]ethyl]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR,9S)-. The IUPAC name is (5R,5aR,8aR,9S)-9-[2-[2-dimethylaminoethyl(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one. Its molecular formula is C28H36N2O7.

The properties of the chemical are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 8.83; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 78.93 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 137.82 cm3; (15)Molar Volume: 414.4 cm3; (16)Polarizability: 54.63×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Enthalpy of Vaporization: 98.17 kJ/mol; (19)Vapour Pressure: 4.59×10-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4OC[C@@H]5[C@@H](c2cc1OCOc1cc2[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]45)CCN(CCN(C)C)C
(2)InChI: InChI=1/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1
(3)InChIKey: KLCCMMSKRMSMKI-QVNMXXJYBP