This chemical is called Macrocarpal H, and its systematic name is 1,3-Benzenedicarboxaldehyde, 5-((1S)-1-((1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-. With the molecular formula of C28H40O6, its molecular weight is 472.61. The CAS registry number of this chemical is 179388-53-5.
Other characteristics of the Macrocarpal H can be summarised as followings: (1)ACD/LogP: 9.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.69; (4)ACD/LogD (pH 7.4): 6.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 7413.99; (7)ACD/KOC (pH 5.5): 823459.56; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 71.06 Å2; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 130.77 cm3; (14)Molar Volume: 391.1 cm3; (15)Polarizability: 51.84×10-24cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 296.7 °C; (19)Enthalpy of Vaporization: 86.53 kJ/mol; (20)Boiling Point: 543.8 °C at 760 mmHg; (21)Vapour Pressure: 1.17E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1c(O)c(c(O)c(C=O)c1O)C(CC(C)C)[C@@H]3CC/C(=C)[C@@H]2C[C@@H](CC[C@]23C)C(O)(C)C
2.InChI: InChI=1/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18?,21+,22+,28+/m1/s1
3.InChIKey: OOAOETHJYYAVCC-XWWMBYKIBE
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