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| CAS No.: | 786593-06-4 |
|---|---|
| Name: | DEHYDROANDROGRAPHOLIDESUCCINATE |
| Molecular Structure: | |
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| Formula: | C28H36O10 |
| Molecular Weight: | 532.588 |
| Synonyms: | Butanedioicacid,mono[[(1R,2R,4aR,5R,8aS)-2-(3-carboxy-1-oxopropoxy)-5-[(1E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl]methyl]ester (9CI);Butanedioic acid,mono[[2-(3-carboxy-1-oxopropoxy)-5-[(1E)-2-(2,5-dihydro-2-oxo-3-furanyl)ethenyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenyl]methyl]ester, (1R,2R,4aR,5R,8aS)-;14-Deoxy-11,12-didehydroandrographolidebis(hemisuccinate);Dehydroandrographolide succinate; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 136-138oC |
| Boiling Point: | 733.8 °C at 760 mmHg |
| Flash Point: | 239.1 °C |
| PSA: | 153.50000 |
| LogP: | 3.59920 |
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Specification
The Dehydroandrographolide succinate is an organic compound with the formula C28H36O10. The systematic name of this chemical is (2R,5R,6S,10R)-2,17-bis[(3-carboxypropanoyl)oxy]-20-oxo-9,19-didehydro-5,6,7,8,9,10,15-octahydro-20:5,10-dicycloretinal. With the CAS registry number 786593-06-4, it is also named as 4-({(1R,2R,4aR,5R,8aS)-2-[(3-Carboxypropanoyl)oxy]-1,4a-dimethyl-6-methylene-5-[(E)-2-(2-oxo-2,5-dihydrofuran-3-yl)vinyl]decahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid.
The other characteristics of Dehydroandrographolide succinate can be summarized as: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): -1.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.93; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 131.5 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 133.53 cm3; (15)Molar Volume: 411.5 cm3; (16)Polarizability: 52.93×10-24 cm3; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 239.1 °C; (20)Enthalpy of Vaporization: 116.56 kJ/mol; (21)Boiling Point: 733.8 °C at 760 mmHg; (22)Vapour Pressure: 1.48E-23 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C3OC/C=C3/C=C/[C@@H]1\C(=C)CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]12C
2. InChI:InChI=1/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1
3. InChIKey:YTHKMAIVPFVDNU-GPTWTFMPBN