The 3'-Deoxyparomomycin I, with CAS registry number 37636-51-4, has the systematic name of 4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxyhexopyranosyl)pentofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2,3-dideoxyhexopyranoside. And its classification codes are Drug / Therapeutic Agent and Natural Product.
Physical properties of 3'-Deoxyparomomycin I: (1)ACD/LogP: -3.64; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 18; (4)#H bond donors: 17; (5)#Freely Rotating Bonds: 21; (6)Polar Surface Area: 136.19 Å2; (7)Index of Refraction: 1.662; (8)Molar Refractivity: 139.29 cm3; (9)Molar Volume: 376.3 cm3; (10)Polarizability: 55.22×10-24cm3; (11)Surface Tension: 98.8 dyne/cm; (12)Enthalpy of Vaporization: 150.33 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(C2C(OC1OC(CO)C(O)CC1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO
(2)InChI: InChI=1/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2
(3)InChIKey: BRSBFYLXCMGALM-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2
(5)Std. InChIKey: BRSBFYLXCMGALM-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intramuscular | 1343ug/kg (1.343mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1085, 1980. | |
mouse | LD50 | intravenous | 123mg/kg (123mg/kg) | "Antibiotics: Origin, Nature, and Properties," Korzyoski, T., et al., eds., Washington, DC, American Soc. for Microbiology, 1978Vol. 1, Pg. 682, 1978. | |
mouse | LD50 | oral | 10gm/kg (10000mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1085, 1980. | |
mouse | LD50 | subcutaneous | 1245ug/kg (1.245mg/kg) | Yakkyoku. Pharmacy. Vol. 31, Pg. 1085, 1980. |
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