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CAS No.: | 40922-77-8 |
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Name: | Leucomycin V, 3-acetate 4B-(3-methylbutanoate) 9-propanoate |
Molecular Structure: | |
Formula: | C45H73NO16 |
Molecular Weight: | 884.0582 |
Synonyms: | Leucomycin V, 3-acetate 4B-(3-methylbutanoate) 9-propanoate;10-Propionyljosamycin;9-Propionyljosamycin;UNII-053VA4B06Y;6-{[6-{[(11Z)-4-(Acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-(propanoyloxy)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydr oxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate; |
EINECS: | 255-140-7 |
Density: | 1.19 g/cm3 |
Boiling Point: | 887.2 °C at 760 mmHg |
Flash Point: | 490.3 °C |
PSA: | 212.12000 |
LogP: | 3.97430 |
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The Leucomycin V, 3-acetate 4B-(3-methylbutanoate) 9-propanoate with CAS registry number of 40922-77-8 is also known as 9-Propionyljosamycin. The IUPAC name is 6-{[6-{[(11Z)-4-(Acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-(propanoyloxy)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydr oxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate. Its EINECS registry number is 255-140-7. In addition, the formula is C45H73NO16 and the molecular weight is 884.06.
Physical properties about Leucomycin V, 3-acetate 4B-(3-methylbutanoate) 9-propanoate are: (1)ACD/LogP: 5.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.54; (4)ACD/LogD (pH 7.4): 5.07; (5)ACD/BCF (pH 5.5): 107.42; (6)ACD/BCF (pH 7.4): 3665.09; (7)ACD/KOC (pH 5.5): 307.21; (8)ACD/KOC (pH 7.4): 10481.36; (9)#H bond acceptors: 17; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 19; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 227.19 cm3; (14)Molar Volume: 737.7 cm3; (15)Surface Tension: 49.4 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 490.3 °C; (18)Enthalpy of Vaporization: 146.46 kJ/mol; (19)Boiling Point: 887.2 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCC(=O)OC1C=CC=CCC(OC(=O)CC(C(C(C(CC1C)CC=O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
2. Isomeric SMILES: CCC(=O)OC1/C=C\C=C/CC(OC(=O)CC(C(C(C(CC1C)CC=O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
3. InChI: InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/b15-14-,18-16-
4. InChIKey: NVBREHSOJSEKBQ-JNDPSPENSA-N