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| CAS No.: | 55224-05-0 |
|---|---|
| Name: | Davercin |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C38H65NO14 |
| Molecular Weight: | 759.932 |
| Synonyms: | Davercin;Erythromycin A 11,12-carbonate;Erythromycin Acyclic 11,12-carbonate;Erythromycin cyclic carbonate; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 859.8 °C at 760 mmHg |
| Flash Point: | 473.8 °C |
| PSA: | 188.98000 |
| LogP: | 2.96780 |
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Specification
The Davercin, with the cas registry number 55224-05-0, has the systematic name of (3aR,4R,7R,8S,9S,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-hydroxy-8-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro- 2H-pyran-2-yl]oxy}-3a,7,9,11,13,15-hexamethyloctahydro-4H-[1,3]dioxolo[4,5-c]oxacyclotetradecine-2,6,14(3aH,7H)-trione (non-preferred name). And the molecular formula of the chemical is C38H65NO14.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 27.89; (7)ACD/KOC (pH 5.5): 4.55; (8)ACD/KOC (pH 7.4): 231.4; (9)#H bond acceptors: 15; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 155.98 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 192.28 cm3; (15)Molar Volume: 618.5 cm3; (16)Polarizability: 76.22×10-24cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 473.8 °C; (20)Enthalpy of Vaporization: 142.01 kJ/mol; (21)Boiling Point: 859.8 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-34 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C4O[C@H](CC)[C@]1(OC(=O)O[C@@H]1[C@H](C(=O)[C@H](C)C[C@](O)(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]([C@H](O[C@@H]3O[C@H]([C@H](O)[C@](OC)(C3)C)C)[C@H]4C)C)C)C
(2)InChI: InChI=1/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31?,32-,34+,36-,37-,38-/m1/s1
(3)InChIKey: NKLGIWNNVDPGCA-AOTCXZJYBN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 4050mg/kg (4050mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 31, Pg. 241, 1974. | |
| rat | LD50 | oral | 5800mg/kg (5800mg/kg) | Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 31, Pg. 241, 1974. |