Name: Tomatidine hydrochloride
SKU: 6192-62-7

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Basic Information

Molecular Structure:
CAS No.:	6192-62-7
Name:	Tomatidine hydrochloride

Formula:	C₂₇H₄₆ClNO₂
Molecular Weight:	452.11
Synonyms:	(3beta,5alpha,22beta,25S)-Spirosolan-3-ol hydrochloride;
Melting Point:	281-284°C (dec.)
Boiling Point:	551.1 °C at 760 mmHg
Flash Point:	287.1 °C
Safety:	22-24/25
PSA:	41.49000
LogP:	6.49760

Synthetic route

: 6192-62-7
tomatidine hydrochloride

: 2258-42-6
Acetic formic anhydride

: 1393727-99-5
N-formyl tomatidine

Conditions

Conditions	Yield
Stage #1: tomatidine hydrochloride; formyl acetic anhydride With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 0.25h; Stage #2: With sodium hydrogencarbonate In ethanol; water for 168h;	79%
Stage #1: tomatidine hydrochloride; formyl acetic anhydride With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 0.25h; Inert atmosphere; Stage #2: In ethanol at 20℃; for 168h; pH=9.5; Inert atmosphere;	79%
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran for 0.25h;

: 24424-99-5
di-tert-butyl dicarbonate

: 6192-62-7
tomatidine hydrochloride

: tert-butyl ((S)-4-((2aS,4S,6aS,6bS,8aS,8bS,11aS,12aS,12bR)-4-hydroxy-6a,8a,9-trimethyl-2,2a,3,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-hexadecahydro-1H-naphtho[2’,1’:4,5]indeno[2,1-b]furan-10-yl)-2-methylbutyl)carbamate

Conditions

Conditions	Yield
With potassium carbonate In 1,4-dioxane at 50℃; for 18h;	76%

: 6192-62-7
tomatidine hydrochloride

: 543-27-1
isobutyl chloroformate

: C32H53NO4

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran at 20℃; for 18h;	75%

: 6192-62-7
tomatidine hydrochloride

: 79-22-1
methyl chloroformate

: C29H47NO4

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran at 20℃; for 18h;	73%

: 6192-62-7
tomatidine hydrochloride

: C27H49NO2

Conditions

Conditions	Yield
With potassium hydroxide; hydrazine In ethylene glycol at 100 - 200℃; for 5h;	54%

: 6192-62-7
tomatidine hydrochloride

: C27H47NO2*ClH

Conditions

Conditions	Yield
With platinum(IV) oxide; hydrogen; acetic acid at 20℃; under 10343.2 Torr;	54%

: 108-24-7
acetic anhydride

: 6192-62-7
tomatidine hydrochloride

: 2857-74-1
(2aS,4S,6aS,6bS,8aS,8bS,11aS,12aS,12bR)-10-((S)-4-acetamido-3-methylbutyl)-6a,8a,9-trimethyl-2,2a,3,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-hexadecahydro-1H-naphtho[2’,1’:4,5]indeno[2,1-b]furan-4-yl acetate

Conditions

Conditions	Yield
With pyridine at 20℃; for 18h;	16%

: 108-24-7
acetic anhydride

: 6192-62-7
tomatidine hydrochloride

A: 23031-63-2, 61950-68-3, 124222-99-7
3β,16β-diacetoxy-28-acetyl-16,28-seco-solanid-22-ene

B: 1181-86-8
3α-acetoxy-N-acetyltomatidine

Conditions

Conditions	Yield
With pyridine at 20℃; for 16h;	A 9% B 9%

...Expand

: 6192-62-7
tomatidine hydrochloride

: 1393728-00-1
3α-acetoxy-N-formyl-tomatidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 1.2: 168 h 2.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C View Scheme
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C View Scheme

: 6192-62-7
tomatidine hydrochloride

: 1393728-01-2
3-α-hydroxytomatidine hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 1.2: 168 h 2.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C 3.1: hydrogenchloride; water / ethanol / 3 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0.25 h 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C 3: hydrogenchloride / ethanol; water / 3 h / Reflux View Scheme

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Specification

The Tomatidine hydrochloride, with the CAS registry number of 6192-62-7, is also known as (3beta,5alpha,22beta,25S)-Spirosolan-3-ol hydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Steroids; Lipid signaling. This chemical's molecular formula is C₂₇H₄₆ClNO₂ and molecular weight is 452.11. What's more, its systematic name is (3β,5α,8ξ,9ξ,14ξ)-Spirosolan-3-ol hydrochloride. In addition, it must be stored in airtight containers and placed in a dry, cool place. The dust of this chemical can not be breathed. And you should avoid contacting with skin and eyes.

Physical properties about the Tomatidine hydrochloride are: (1)ACD/LogP: 6.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 4.79; (5)ACD/BCF (pH 5.5): 37.82; (6)ACD/BCF (pH 7.4): 1224.52; (7)ACD/KOC (pH 5.5): 71.9; (8)ACD/KOC (pH 7.4): 2328.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.7 Å²; (13)Flash Point: 287.1 °C; (14)Enthalpy of Vaporization: 95.56 kJ/mol; (15)Boiling Point: 551.1 °C at 760 mmHg; (16)Vapour Pressure: 1.93E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O[C@H]6CC[C@@]5(C)[C@@H](CCC3C5CC[C@@]4([C@@H]2[C@@H](O[C@]1(NCC(CC1)C)[C@H]2C)CC34)C)C6
(2) InChI: InChI=1/C27H45NO2.ClH/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;/h16-24,28-29H,5-15H2,1-4H3;1H/t16?,17-,18-,19-,20?,21?,22?,23-,24-,25-,26-,27-;/m0./s1
(3) InChIKey: SXXHVPYRDFJKPG-JCZRXURQBN