CAS No.101312-92-9,Valnemulin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	101312-92-9
Name:	Valnemulin

Formula:	C₃₁H₅₂N₂O₅S
Molecular Weight:	564.82
Synonyms:	Aceticacid, [[2-[(2-amino-3-methyl-1-oxobutyl)amino]-1,1-dimethylethyl]thio]-,6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, [3aS-[3aa,4b,5a,6a,8b(S),9a,9ab,10S]]-;Acetic acid,[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester (9CI);Econor;Acetic acid,2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester;
EINECS:	1312995-182-4
Density:	1.133 g/cm³
Melting Point:	140-143 °C
Boiling Point:	672.7 °C at 760 mmHg
Flash Point:	360.636 °C
Appearance:	White to off-white solid
PSA:	144.02000
LogP:	5.81940

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Specification

The Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1, 1-dimethylethyl]thio]-, (3aS, 4R, 5S, 6S, 8R, 9R, 9aR, 10R)-6-ethenyldecahydro-5-hydroxy-4, 6, 9, 10-tetramethyl-1-oxo-3a, 9-propano-3aH-cyclopentacycloocten-8-ylester, with the CAS registry number 101312-92-9, is also known as Valnemulin. This chemical's molecular formula is C₃₁H₅₂N₂O₅S and molecular weight is 564.82. What's more, its systematic name is (3aS, 4R, 5S, 6S, 8R, 9R, 9aR, 10R)-6-Ethenyl-5-hydroxy-4, 6, 9, 10-tetramethyl-1-oxodecahydro-3a, 9-propanocyclopenta[8]annulen-8-yl {[1, 1-dimethyl-2-(D-valylamino)ethyl]sulfanyl}acetate.

Physical properties about Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1, 1-dimethylethyl]thio]-, (3aS, 4R, 5S, 6S, 8R, 9R, 9aR, 10R)-6-ethenyldecahydro-5-hydroxy-4, 6, 9, 10-tetramethyl-1-oxo-3a, 9-propano-3aH-cyclopentacycloocten-8-ylester are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 523; (7)ACD/KOC (pH 5.5): 40; (8)ACD/KOC (pH 7.4): 2027; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 144.02 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 158.021 cm³; (15)Molar Volume: 498.56 cm³; (16)Polarizability: 62.644×10^-24 cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.133 g/cm³; (19)Flash Point: 360.636 °C; (20)Enthalpy of Vaporization: 113.069 kJ/mol; (21)Boiling Point: 672.7 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCC(SCC(=O)O[C@@H]2C[C@@](\C=C)([C@@H](O)[C@@H]([C@]31[C@@H](C(=O)CC1)[C@@]2(C)[C@H](C)CC3)C)C)(C)C)[C@H](N)C(C)C
(2) InChI: InChI=1/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
(3) InChIKey: LLYYNOVSVPBRGV-MVNKZKPCBB