China (Mainland)
Arjunolic acid CAS NO.465-00-9
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Keywords
- Arjunolicacid (6CI
- Arjunolicacid (6CI
- Arjunolicacid (6CI
Quick Details
- ProName: Arjunolic acid
- CasNo: 465-00-9
- Application: he CAS register number of Arjunolic ac...
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- Purity: 99
- Transportation: he CAS register number of Arjunolic ac...
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Superiority
he CAS register number of Arjunolic acid is 465-00-9. It also can be called as 2,3,23-Trihydroxyolean-12-en-28-oic acid and the systematic name about this chemical is (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Physical properties about Arjunolic acid are: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.58; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 6126.61; (6)ACD/BCF (pH 7.4): 96.38; (7)ACD/KOC (pH 5.5): 9734.89; (8)ACD/KOC (pH 7.4): 153.14; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 136.62 cm3; (15)Molar Volume: 410 cm3; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 334.3 °C; (19)Enthalpy of Vaporization: 103.33 kJ/mol; (20)Boiling Point: 606 °C at 760 mmHg; (21)Vapour Pressure: 3.26E-17 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)[C@]35[C@H](C\2=C\C[C@@H]1[C@@]4([C@@H](CC[C@]1([C@]/2(C)CC3)C)[C@](C)(CO)[C@@H](O)[C@H](O)C4)C)CC(C)(C)CC5
2.InChI: InChI=1/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
3.InChIKey: RWNHLTKFBKYDOJ-DDHMHSPCBQ
4.Std. InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Details
he CAS register number of Arjunolic acid is 465-00-9. It also can be called as 2,3,23-Trihydroxyolean-12-en-28-oic acid and the systematic name about this chemical is (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Physical properties about Arjunolic acid are: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.58; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 6126.61; (6)ACD/BCF (pH 7.4): 96.38; (7)ACD/KOC (pH 5.5): 9734.89; (8)ACD/KOC (pH 7.4): 153.14; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.99Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 136.62 cm3; (15)Molar Volume: 410 cm3; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.19 g/cm3; (18)Flash Point: 334.3 °C; (19)Enthalpy of Vaporization: 103.33 kJ/mol; (20)Boiling Point: 606 °C at 760 mmHg; (21)Vapour Pressure: 3.26E-17 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)[C@]35[C@H](C\2=C\C[C@@H]1[C@@]4([C@@H](CC[C@]1([C@]/2(C)CC3)C)[C@](C)(CO)[C@@H](O)[C@H](O)C4)C)CC(C)(C)CC5
2.InChI: InChI=1/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
3.InChIKey: RWNHLTKFBKYDOJ-DDHMHSPCBQ
4.Std. InChI: InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1