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38129-37-2

Basic Information
CAS No.: 38129-37-2
Name: Bicozamycin
Article Data: 5
Molecular Structure:
Molecular Structure of 38129-37-2 (Bicozamycin)
Formula: C12H18N2O7
Molecular Weight: 302.284
Synonyms: Bicozamicina [INN-Spanish];6-hydroxy-5-methylidene-1-(1,2,3-trihydroxy-2-methyl-propyl)-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione;Bicozamycin;(1R*,6S*)-6-Hydroxy-5-methylene-1-((1R*,2R*)-1,2,3-trihydroxy-2-methylpropyl)-2-oxa-7,9-diazabicyclo(4.2.2)decan-8,10-dione;Aizumycin;(1S,6R)-6-hydroxy-5-methylidene-1-(1,2,3-trihydroxy-2-methyl-propyl)-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione;(1S,6R)-6-hydroxy-5-methylidene-1-[(1S,2S)-1,2,3-trihydroxy-2-methyl-propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione;WS 4545;Bicozamycin [INN];6-Hydroxy-5-methylene-1-(1,2,3-trihydroxy-2-methylpropyl)-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione;Antibiotic WS 4545;Bacteron;CGP 3543/E;Bicozamycinum [INN-Latin];Bicozamycine [INN-French];Antibiotic 5879;Bacfeed;Bicyclomycin;2-Oxa-7,9-diazabicyclo[4.2.2]decane-8,10- dione,6-hydroxy-5-methylene-1-[(1S,2S)-1,- 2,3-trihydroxy-2-methylpropyl]-,(1S,6R)-;
EINECS: 253-795-3
Density: 1.57g/cm3
Melting Point: 188-191° (dec); mp 187-189° (dec) (Imanaka); mp 166-170° (Nakatsuka et al.)
Boiling Point: 786.6°C at 760 mmHg
Flash Point: 429.5°C
PSA: 148.35000
LogP: -2.64440
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Specification

The Bicozamycin, with the CAS registry number 38129-37-2. It belongs to the product categories of Medicine raw materials. Its EINECS number is 253-795-3. This chemical's molecular formula is C12H18N2O7 and molecular weight is 302.28. Its systematic name is (1S,6R)-6-Hydroxy-5-methylene-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione.

Physical properties about Bicozamycin are: (1)ACD/LogP: 1.848; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 14.95; (6)ACD/BCF (pH 7.4): 14.85; (7)ACD/KOC (pH 5.5): 241.03; (8)ACD/KOC (pH 7.4): 239.43; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 68.483 cm3; (14)Molar Volume: 191.79 cm3; (15)Surface Tension: 83.1279983520508 dyne/cm; (16)Density: 1.576 g/cm3; (17)Flash Point: 429.501 °C; (18)Enthalpy of Vaporization: 130.398 kJ/mol; (19)Boiling Point: 786.567 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:O=C2N[C@]1(OCCC(=C)\[C@]2(O)NC1=O)[C@@H](O)[C@](O)(C)CO;
(2)Std. InChI:InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1;
(3)Std. InChIKey:WOUDXEYYJPOSNE-VKZDFBPFSA-N;