Basic Information | Post buying leads | Suppliers |
Name |
Macrocarpal J |
EINECS | N/A |
CAS No. | 179603-47-5 | Density | 1.226 g/cm3 |
PSA | 135.29000 | LogP | 4.91260 |
Solubility | N/A | Melting Point |
N/A |
Formula | C28H42O7 | Boiling Point | 569.5 °C at 760 mmHg |
Molecular Weight | 490.64 | Flash Point | 312.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
macrocarpal J |
This chemical is called Macrocarpal J, and its IUPAC name is 2,4,6-trihydroxy-5-[(1S)-1-[(4S)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde. With the molecular formula of C28H42O7, its molecular weight is 490.64. The CAS registry number of this chemical is 179603-47-5.
Other characteristics of the Macrocarpal J can be summarised as followings: (1)ACD/LogP: 7.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.08; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 112696.87; (6)ACD/BCF (pH 7.4): 455.29; (7)ACD/KOC (pH 5.5): 110148.8; (8)ACD/KOC (pH 7.4): 444.99; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 136.88 cm3; (15)Molar Volume: 399.9 cm3; (16)Polarizability: 54.26×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 312.2 °C; (20)Enthalpy of Vaporization: 89.88 kJ/mol; (21)Boiling Point: 569.5 °C at 760 mmHg; (22)Vapour Pressure: 8.32E-14 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@H](C2CC[C@](O)(C3CC(CCC23C)C(O)(C)C)C)CC(C)C
2.InChI: InChI=1/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16?,17-,20?,21?,27?,28-/m0/s1
3.InChIKey: PXQFFMATXFLUPK-HMVMQGJUBQ