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Solasodine

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Name

Solasodine

EINECS 204-774-2
CAS No. 126-17-0 Density 1.12 g/cm3
Solubility Melting Point 284°C (dec.)(lit.)
Formula C27H43NO2 Boiling Point 537.9 °C at 760 mmHg
Molecular Weight 413.64 Flash Point 279.1 °C
Transport Information Appearance
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 126-17-0 (Solasodine) Hazard Symbols
Synonyms

Solasod-5-en-3b-ol (7CI,8CI);(3β,22α,25R)-Spirosol-5-en-3-ol;(-)-Solasodine;NSC 178260;NSC 179187;Purapuridine;Solancarpidine;Solasodin;Spirosol-5-en-3-ol, (3β,22α,25R)-;

 

Solasodine Specification

The Solasodine, with the CAS registry number 126-17-0, is also known as Spirosol-5-en-3-ol, (3β,22α,25R)-. It belongs to the product category of Alkaloids. Its EINECS number is 204-774-2. This chemical's molecular formula is C27H43NO2 and molecular weight is 413.64. What's more, its systematic name is (3β,22α,25R)-spirosol-5-en-3-ol. Its classification codes are: (1)Natural Product; (2)Reproductive Effect. It is a poisonous glycoalkaloid chemical compound that occurs in plants of the solanaceae family. It is commercially used as a precursor for the production of complex steroidal compounds such as contraceptive pills.When you use it ,please avoid contact with skin and eyes and do not breathe dust.

Physical properties of Solasodine are:
 (1)ACD/LogP: 5.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 4.44; (5)ACD/BCF (pH 5.5): 20.11; (6)ACD/BCF (pH 7.4): 661.15; (7)ACD/KOC (pH 5.5): 45.91; (8)ACD/KOC (pH 7.4): 1509.67; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 121.27 cm3; (15)Molar Volume: 368.3 cm3; (16)Polarizability: 48.07×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 279.1 °C; (20)Enthalpy of Vaporization: 93.71 kJ/mol; (21)Boiling Point: 537.9 °C at 760 mmHg; (22)Vapour Pressure: 8.21E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]6C/C5=C/C[C@@H]1[C@H](CC[C@]3([C@H]1C[C@@H]4O[C@@]2(NC[C@H](C)CC2)[C@H]([C@H]34)C)C)[C@@]5(C)CC6;
(2)Std. InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1;
(3)Std. InChIKey: KWVISVAMQJWJSZ-VKROHFNGSA-N.

The toxicity data of Solasodine is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intraperitoneal 103mg/kg (103mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED
Farmakologiya i Toksikologiya Vol. 37, Pg. 719, 1974.
hamster LDLo oral 1200mg/kg (1200mg/kg)   Teratology, The International Journal of Abnormal Development. Vol. 17, Pg. 327, 1978.
mouse LD50 intraperitoneal 899mg/kg (899mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED
Pharmaceutical Chemistry Journal Vol. 11, Pg. 1095, 1977.
mouse LD50 oral 27500ug/kg (27.5mg/kg)   Farmakologiya i Toksikologiya Vol. 24, Pg. 469, 1961.
rat LD50 intraperitoneal 396mg/kg (396mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED
Pharmaceutical Chemistry Journal Vol. 11, Pg. 1095, 1977.
rat LD50 oral 4978mg/kg (4978mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED
Pharmaceutical Chemistry Journal Vol. 11, Pg. 1095, 1977

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