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Senegenin
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Name

Senegenin

 EINECS N/A
CAS No. 2469-34-3 Density 1.29 g/cm3
PSA 115.06000 LogP 5.48800
Solubility N/A Melting Point 290-292 °C
Formula C30H45ClO6 Boiling Point 674.1 °C at 760 mmHg
Molecular Weight 537.137 Flash Point 361.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 2469-34-3 (SENEGENIN) Hazard Symbols N/A
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-;

 

Senegenin Synthetic route

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
ConditionsYield
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
ConditionsYield
With sodium acetate
With pyridine

Senegenin 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.

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