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| CAS No.: | 17086-76-9 |
|---|---|
| Name: | Cyasterone |
| Molecular Structure: | |
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| Formula: | C29H44O8 |
| Molecular Weight: | 520.664 |
| Synonyms: | 5b-Stigmast-7-en-26-oic acid, 2b,3b,14,20,22,28-hexahydroxy-6-oxo-, g-lactone, (22R,24S,25S,28R)-(8CI);Cyasteron;Cyasterone; |
| Density: | 1.31 g/cm3 |
| Melting Point: | 164～166℃ |
| Boiling Point: | 735.2 °C at 760 mmHg |
| Flash Point: | 239.2 °C |
| Safety: | 24/25 |
| PSA: | 144.52000 |
| LogP: | 1.89060 |
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Specification
The CAS register number of Cyasterone is 17086-76-9. It also can be called as Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)- and the IUPAC name about this chemical is (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one.
Physical properties about Cyasterone are: (1)ACD/LogP: -0.63; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.85; (8)ACD/KOC (pH 7.4): 10.85; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 89.52Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 135.28 cm3; (15)Molar Volume: 395.5 cm3; (16)Polarizability: 53.62x10-24cm3; (17)Surface Tension: 62.2 dyne/cm; (18)Enthalpy of Vaporization: 122.46 kJ/mol; (19)Boiling Point: 735.2 °C at 760 mmHg; (20)Vapour Pressure: 6E-25 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3/C=C2/[C@]1(O)CC[C@@H]([C@@]1(C)CC[C@@H]2[C@]4(C)[C@H]3C[C@@H](O)[C@@H](O)C4)[C@@](O)([C@H](O)C[C@H]5[C@@H](C(=O)O[C@@H]5C)C)C
(2)InChI: InChI=1/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
(3)InChIKey: NEFYSBQJYCICOG-YSEUJXISBW
(4)Std. InChI: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
(5)Std. InChIKey: NEFYSBQJYCICOG-YSEUJXISSA-N