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| CAS No.: | 76530-44-4 |
|---|---|
| Name: | Azamulin |
| Molecular Structure: | |
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| Formula: | C24H38N4O4S |
| Molecular Weight: | 478.65 |
| Synonyms: | Acetic acid,2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-,(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester; |
| Density: | 1.27 g/cm3 |
| Melting Point: | 128-130°C |
| Boiling Point: | 659.4 °C at 760 mmHg |
| Flash Point: | 352.6 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 156.49000 |
| LogP: | 4.19070 |
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Specification
The Azamulin, with the CAS registry number 76530-44-4, is also known as Acetic acid, 2-[(3-amino-1H-1, 2, 4-triazol-5-yl)thio]-, (3aS, 4R, 5S, 6R, 8R, 9R, 9aR, 10R)-6-ethyldecahydro-5-hydroxy-4, 6, 9, 10-tetramethyl-1-oxo-3a, 9-propano-3aH-cyclopentacycloocten-8-ylester. It belongs to the product categories of All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C24H38N4O4S and molecular weight is 478.65. What's more, its systematic name is (3aS, 4R, 5S, 6R, 8R, 9R, 9aR)-6-Ethyl-5-hydroxy-4, 6, 9, 10-tetramethyl-1-oxodecahydro-3a, 9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1, 2, 4-triazol-3-yl)sulfanyl]acetate. In addition, this chemical is a highly selective human CYP3A4 inhibitor.
Physical properties about Azamulin are: (1)ACD/LogP: 4.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 1007.65; (6)ACD/BCF (pH 7.4): 1002.93; (7)ACD/KOC (pH 5.5): 4910.28; (8)ACD/KOC (pH 7.4): 4887.29; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 111.85 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 127.07 cm3; (15)Molar Volume: 376.2 cm3; (16)Polarizability: 50.37×10-24 cm3; (17)Surface Tension: 61.9 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 352.6 °C; (20)Enthalpy of Vaporization: 101.97 kJ/mol; (21)Boiling Point: 659.4 °C at 760 mmHg; (22)Vapour Pressure: 2.76E-18 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CC[C@]42[C@@H]1[C@@](C)(C(C)CC2)[C@H](OC(=O)CSc3nc(N)nn3)C[C@@](C)(CC)[C@@H](O)[C@@H]4C
(2) InChI: InChI=1/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13?,14-,16+,18-,19-,22+,23-,24-/m0/s1
(3) InChIKey: FMHQJXGMLMSMLC-GUNZQCIYBA