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| CAS No.: | 3963-45-9 |
|---|---|
| Name: | METHACYCLINE HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C22H23ClN2O8 |
| Molecular Weight: | 284.398 |
| Synonyms: | Androsta-4,6-dien-3,17-dion; androsta-4,6-diene-3,17-dione; |
| EINECS: | 223-568-3 |
| Boiling Point: | 813.8 °C at 760 mmHg |
| Flash Point: | 445.9 °C |
| PSA: | 181.62000 |
| LogP: | 1.06440 |
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- Total:34 Page 1 of 1 1
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Specification
The Londomycin is an organic compound with the formula C22H23ClN2O8. The systematic name of this chemical is (4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride (1:1). With the CAS registry number 3963-45-9, it is also named as 6-Methylene-5-hydroxytetracycline Hydrochloride.
Physical properties about Londomycin are: (1)# of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): -3; (3)ACD/LogD (pH 7.4): -4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 10; (9)#H bond donors: 7; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 181.62 Å2; (12)Flash Point: 445.9 °C; (13)Enthalpy of Vaporization: 124.02 kJ/mol; (14)Boiling Point: 813.8 °C at 760 mmHg; (15)Vapour Pressure: 5.4E-28 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.NC(=O)C=3C(=O)[C@@]4(O)C(\O)=C2\C(=O)c1c(O)cccc1C(=C)[C@H]2[C@H](O)[C@H]4[C@H](N(C)C)C=3O
(2)InChI: InChI=1/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1
(3)InChIKey: VZQARNDJLLWXGL-CCHMMTNSBZ
(4)Std. InChI: InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1
(5)Std. InChIKey: VZQARNDJLLWXGL-CCHMMTNSSA-N