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| Name |
Scutebarbatine B |
EINECS | N/A |
| CAS No. | 905929-95-5 | Density | 1.29 g/cm3 |
| PSA | 112.02000 | LogP | 5.00550 |
| Solubility | N/A | Melting Point |
151-153 °C |
| Formula | C33H35NO7 | Boiling Point | 726.8 °C at 760 mmHg |
| Molecular Weight | 557.6335 | Flash Point | 393.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Scutebarbatine B;3-Pyridinecarboxylic acid, (1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-4-[(1E)-2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1-naphthalenyl ester |
Scutebarbatine B Specification
The Scutebarbatine B is an organic compound with the formula C33H35NO7. The systematic name of this chemical is (1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-2-[(phenylcarbonyl)oxy]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate. With the CAS registry number 905929-95-5, it is also named as 3-pyridinecarboxylic acid, (1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-4-[(E)-2-(2,5-dihydro-5-oxo-3-furanyl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydro-3-hydroxy-3,4,8,8a-tetramethyl-1-naphthalenyl ester.
Physical properties about Scutebarbatine B are: (1)ACD/LogP: 5.32; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.32; (4)ACD/LogD (pH 7.4): 5.32; (5)ACD/BCF (pH 5.5): 6512; (6)ACD/BCF (pH 7.4): 6537.3; (7)ACD/KOC (pH 5.5): 18662.21; (8)ACD/KOC (pH 7.4): 18734.75; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 101.02 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 151.35 cm3; (15)Molar Volume: 432.1 cm3; (16)Polarizability: 59.99×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 393.4 °C; (20)Enthalpy of Vaporization: 111.4 kJ/mol; (21)Boiling Point: 726.8 °C at 760 mmHg; (22)Vapour Pressure: 3.56E-22 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\5OCC(/C=C/[C@]4(C)[C@H]1CC/C=C(/C)[C@]1(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c3ccccc3)[C@@]4(O)C)=C/5
(2)InChI: InChI=1/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
(3)InChIKey: QSKVSBUCFQUTSW-IWSWVWQKBF
(4)Std. InChI: InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
(5)Std. InChIKey: QSKVSBUCFQUTSW-IWSWVWQKSA-N
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