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| CAS No.: | 2469-34-3 |
|---|---|
| Name: | SENEGENIN |
| Molecular Structure: | |
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| Formula: | C30H45ClO6 |
| Molecular Weight: | 537.137 |
| Synonyms: | 27-Norolean-13-ene-23,28-dioicacid, 12-(chloromethyl)-2b,3b-dihydroxy- (7CI,8CI);Senegenin(6CI);12-(Chloromethyl)-2b,3b-dihydroxy-27-norolean-13-ene-23,28-dioicacid;27-Noro-13-ene-23,28-dioic acid, 12-(chloromethyl)-2-beta,3-beta-dihydroxy-; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 290-292 °C |
| Boiling Point: | 674.1 °C at 760 mmHg |
| Flash Point: | 361.5 °C |
| PSA: | 115.06000 |
| LogP: | 5.48800 |
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- 852475-26-4MC1568
- 186581-53-3, 908094-01-9
diazomethane
- 2469-34-3
senegenin
- 2735-83-3
2β.3β-dihydroxy-12α-chloromethyl-27-nor-oleanene-(13)-dioic acid-(23.28)-dimethyl ester
| Conditions | Yield |
|---|---|
| With diethyl ether |
- 2469-34-3
senegenin
- 108-24-7
acetic anhydride
- 106068-78-4
2β.3β-diacetoxy-12α-chloromethyl-27-nor-oleanene-(13)-dioic acid-(23.28)
| Conditions | Yield |
|---|---|
| With sodium acetate | |
| With pyridine |
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Specification
The IUPAC name of Senegenin is 13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid. With the CAS registry number 2469-34-3, it is also named as 27-Noro-13-ene-23,28-dioic acid, 12-(chloromethyl)-2-beta,3-beta-dihydroxy-. In addition, its molecular formula is C30H45ClO6 and molecular weight is 537.1277.
The other characteristics of Senegenin can be summarized as: (1)ACD/LogP: 6.39; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.98; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 166.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 280.41; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 141.31 cm3; (15)Molar Volume: 418 cm3; (16)Polarizability: 56.02×10-24cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 361.5 °C; (20)Enthalpy of Vaporization: 113.27 kJ/mol; (21)Boiling Point: 674.1 °C at 760 mmHg; (22)Vapour Pressure: 4.64E-21 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C54CCC/2=C(/C(CC3C1(C(C(C(=O)O)(C)C(O)C(O)C1)CCC\23C)C)CCl)C4CC(C)(C)CC5
(2)InChI: InChI=1/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)
(3)InChIKey: CWHJIJJSDGEHNS-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)
(5)Std. InChIKey: CWHJIJJSDGEHNS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 3mg/kg (3mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 259, 1982. | |
| mouse | LDLo | intravenous | 45mg/kg (45mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
| mouse | LDLo | oral | 1gm/kg (1000mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
| mouse | LDLo | subcutaneous | 30mg/kg (30mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. |