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94730-44-6

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Basic Information
CAS No.: 94730-44-6
Name: (3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside
Molecular Structure:
Molecular Structure of 94730-44-6 ((3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside)
Formula: C29H33NO11
Molecular Weight: 571.57
Density: 1.53 g/cm3
Boiling Point: 801.1 °C at 760 mmHg
Flash Point: 438.3 °C
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  • N,N-Dimethyladriamycin

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    94730-44-6

    N,N-Dimethyladriamycin

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Specification

This chemical is called N,N-Dimethyladriamycin, and it can also be named as CCRIS 5077. With the molecular formula of C29H33NO11, its molecular weight is 571.57. The CAS registry number of this chemical is 94730-44-6.

Other characteristics of the N,N-Dimethyladriamycin can be summarised as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 17.49; (7)ACD/KOC (pH 5.5): 7.38; (8)ACD/KOC (pH 7.4): 122.02; (9)#H bond acceptors: 12; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 128.29 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 141.03 cm3; (15)Molar Volume: 371.5 cm3; (16)Polarizability: 55.91×10-24cm3; (17)Surface Tension: 86 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 438.3 °C; (20)Enthalpy of Vaporization: 122.15 kJ/mol; (21)Boiling Point: 801.1 °C at 760 mmHg; (22)Vapour Pressure: 4.42E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.InChI: InChI=1S/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3/t12-,15-,17?,19-,24+,29-/m0/s1
2.Smiles: c1(c2c(c(c3c1C(=O)c1c(C3=O)c(ccc1)OC)O)C(C[C@@](C2)(C(=O)CO)O)O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)N(C)C)O