CAS No.6879-01-2,tuberostemonine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6879-01-2
Name:	tuberostemonine
Article Data:	2

Formula:	C₂₂H₃₃NO₄
Molecular Weight:	375.508
Synonyms:	Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one,8-ethyldodecahydro-11-methyl-2-[(2S,5S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-,(2S,7aR,8R,8aS,11S,11aS,11bR,11cR)- (9CI);Stenine,2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2b(2S,4S)]-;Tuberostemonine (6CI,7CI,8CI);Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one,8-ethyldodecahydro-11-methyl-2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2S-[2a(2R,4R),7aa,8a,8aa,11a,11aa,11bb,11ca]]-;NSC 366235;Tuberostemonin;
Density:	1.19 g/cm³
Melting Point:	86～88℃
Boiling Point:	554.2 °C at 760 mmHg
Flash Point:	289 °C
PSA:	55.84000
LogP:	2.95260

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Specification

The systematic name of Tuberostemonine is (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one. With the CAS registry number 6879-01-2, it is also named as Stenine,2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2b(2S,4S)]-. In addition, its molecular formula is C₂₂H₃₃NO₄and its molecular weight is 375.50.

The other characteristics of Tuberostemonine can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 12.9; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 101.07 cm³; (15)Molar Volume: 314.4 cm³; (16)Polarizability: 40.06×10^-24cm³; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 289 °C; (20)Enthalpy of Vaporization: 83.52 kJ/mol; (21)Boiling Point: 554.2 °C at 760 mmHg; (22)Vapour Pressure: 2.52E-12 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1O[C@@H](C[C@@H]1C)[C@H]5N2CCCC[C@H]4[C@@H]2[C@@H]([C@@H]3[C@@H](OC(=O)[C@H]3C)[C@@H]4CC)C5
(2)InChI: InChI=1/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
(3)InChIKey: GYOGHROCTSEKDY-JJDZUBOLBG