Valnemulin hydrochloride supplier

Name
VALNEMULIN HYDROCHLORIDE
EINECS 685-606-9
CAS No. 133868-46-9
Density
Solubility
Melting Point
Formula C₃₁H₅₂N₂O₅S^.HCl
Boiling Point 672.7 °C at 760 mmHg
Molecular Weight 601.28
Flash Point 360.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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, monohydrochloride, [3aS-[3aa,4b,5a,6a,8b(S*),9a,9ab,10S*]]-;Valnemulin hydrochloride;
PSA 144.02000
LogP 6.39740

Valnemulin hydrochloride Specification

The Valnemulin hydrochloride is an organic compound with the formula C₃₁H₅₂N₂O₅S^.HCl. The systematic name of this chemical is (3aS,4R,5S,6S,8R,9R,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 hydrochloride. With the CAS registry number 133868-46-9, it is also named as Valnemulin HCl.

Physical properties about Valnemulin hydrochloride are: (1)ACD/LogP: 4.72; (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: 101.45 Å²; (13)Flash Point: 360.6 °C; (14)Enthalpy of Vaporization: 113.07 kJ/mol; (15)Boiling Point: 672.7 °C at 760 mmHg; (16)Vapour Pressure: 5.6E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(NCC(SCC(=O)O[C@@H]2C[C@@](\C=C)([C@@H](O)[C@@H]([C@]31C(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.ClH/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);1H/t19-,20+,22-,24-,25?,26+,29-,30+,31+;/m1./s1
(3)InChIKey: MFBPRQKHDIVLOJ-AMHDQQFJBP
(4)Std. InChI: InChI=1S/C31H52N2O5S.ClH/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);1H/t19-,20+,22-,24-,25?,26+,29-,30+,31+;/m1./s1
(5)Std. InChIKey: MFBPRQKHDIVLOJ-AMHDQQFJSA-N

Product Name

VALNEMULIN HYDROCHLORIDE

Valnemulin hydrochloride Specification

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