CAS No.126-17-0,Solasodine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126-17-0
Name:	Solasodine
Article Data:	61

Formula:	C₂₇H₄₃NO₂
Molecular Weight:	413.644
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)-;
EINECS:	204-774-2
Density:	1.12 g/cm³
Melting Point:	284°C (dec.)(lit.)
Boiling Point:	537.9 °C at 760 mmHg
Flash Point:	279.1 °C
Safety:	22-24/25
PSA:	41.49000
LogP:	5.61570

Synthetic route

: 1415-78-7, 6159-99-5
solasodine-3β-acetate

: 126-17-0
solasodine

Conditions

Conditions	Yield
With water; sodium hydroxide In methanol; dichloromethane at 20℃; for 3h;	93%

: C43H61NO2Si

: 126-17-0
solasodine

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 70℃; Inert atmosphere;	88%
With hydrogenchloride; water In ethanol for 2h; Reflux;

: 1000612-48-5
C27H41N3O2

: 126-17-0
solasodine

Conditions

Conditions	Yield
Stage #1: C27H41N3O2 With chloro-trimethyl-silane; sodium iodide In acetonitrile at 20℃; for 2h; Stage #2: With sodium thiosulfate In water; acetonitrile Stage #3: With sodium hydroxide In water; acetonitrile pH=9; diastereoselective reaction;	72%
Multi-step reaction with 2 steps 1: chloro-trimethyl-silane; sodium iodide / acetonitrile / 20 °C 2: sodium thiosulfate; sodium hydroxide / water; acetonitrile View Scheme

: 6785-55-3
(22S,25R)-22,26-epiminocholest-5-ene-3β,16β-diol

A: 17094-86-9
(25R)-22αN-spirosol-4-en-3-one

B: 126-17-0
solasodine

Conditions

Conditions	Yield
With manganese(IV) oxide	A 12% B 68%
With manganese(IV) oxide In chloroform at 20℃; for 24h;	A 12% B 68%

: C30H47NO5S

: 126-17-0
solasodine

Conditions

Conditions	Yield
Stage #1: C30H47NO5S With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.25h; Inert atmosphere; Stage #2: With oxygen In tetrahydrofuran; hexane at 20℃; for 3h;	44%

: 514-32-9
C27H43NO2

: 126-17-0
solasodine

Conditions

Conditions	Yield
With chloro-trimethyl-silane In dichloromethane for 12h; Inert atmosphere;	43%
Stage #1: C27H43NO2 With sodium thiosulfate; sodium hydroxide In water; acetonitrile Stage #2: In water; acetonitrile

: N,O-diacetyl-22-episolasodine

: 126-17-0
solasodine

Conditions

Conditions	Yield
With sodium; butan-1-ol for 24h; Reflux;	40%

: 129850-55-1
(22S,25R)-N-Chloro-22,26-epiminocholest-5-ene-3β,16α-diol

A: 129938-55-2
25-Isoetioline

B: 126-17-0
solasodine

Conditions

Conditions	Yield
With sodium ethanolate In ethanol for 2h;	A 27% B n/a

: 122387-24-0
(25R)-3β-hydroxy-26-phthalimido-cholest-5-ene-16,22-dione

: 126-17-0
solasodine

Conditions

Conditions	Yield
Reaktion ueber mehrere Stufen;

: 20311-51-7
solamargine

: 126-17-0
solasodine

Conditions

Conditions	Yield
With hydrogenchloride; ethanol
With hydrogenchloride
(acid hydrolysis);

Raw Materials

512-04-9

468-99-5

514-32-9

Downstream Products

979-02-2

Total:88 Page 1 of 3 1 2 3 Next>>

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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