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56111-35-4
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Basic Information
CAS No.: 56111-35-4
Name: [(2S,3R,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,6S,7R,9R,10R,11E,13E,16R)-4-acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimeth
Molecular Structure:
Molecular Structure of 56111-35-4 ([(2S,3R,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,6S,7R,9R,10R,11E,13E,16R)-4-acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimeth)
Formula: C45H73NO16
Molecular Weight: 884.0582
Synonyms: Leucomycin
Density: 1.19 g/cm3
Boiling Point: 887.2 °C at 760 mmHg
Flash Point: 490.3 °C
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Specification

The Leucomycin, with CAS registry number 56111-35-4, has the systematic name of 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. And the chemical formula of this chemical is C45H73NO16.

Physical properties of Leucomycin: (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)Polar Surface Area: 190.12 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 227.19 cm3; (15)Molar Volume: 737.7 cm3; (16)Polarizability: 90.06×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 490.3 °C; (20)Enthalpy of Vaporization: 146.46 kJ/mol; (21)Boiling Point: 887.2 °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(OC1C(O)(C)CC(OC1C)OC3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)C\C=C\C=C/C(OC(=O)CC)C(C)CC2CC=O)C(O)C3N(C)C)C)CC(C)C
(2)InChI: InChI=1/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-
(3)InChIKey: NVBREHSOJSEKBQ-JNDPSPENBJ
(4)Std. 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-
(5)Std. InChIKey: NVBREHSOJSEKBQ-JNDPSPENSA-N