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CAS No.: | 77855-81-3 |
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Name: | Milbemycin D |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C33H48 O7 |
Molecular Weight: | 556.74 |
Synonyms: | Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-[2H]pyran],milbemycin B deriv.; Antibiotic B 41D; Milbemycin D |
Density: | 1.18g/cm3 |
Melting Point: | 186-188° |
Boiling Point: | 735.7°C at 760 mmHg |
Flash Point: | 231.9°C |
Safety: | Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes. |
PSA: | 94.45000 |
LogP: | 5.17030 |
Molecule structure of Milbemycin D (CAS NO.77855-81-3) :
Molecular Weight: 556.73002 g/mol
Molecular Formula: C33H48O7
Density: 1.18 g/cm3
Boiling Point: 735.7 °C at 760 mmHg
Flash Point: 231.9 °C
Index of Refraction: 1.57
Molar Refractivity: 153.56 cm3
Molar Volume: 468 cm3
Polarizability: 60.87*10-24 cm3
Surface Tension: 49 dyne/cm
Enthalpy of Vaporization: 122.54 kJ/mol
Vapour Pressure: 5.55E-25 mmHg at 25 °C
XLogP3-AA: 4.1
H-Bond Donor: 2
H-Bond Acceptor: 7
Rotatable Bond Count: 1
Exact Mass: 556.340004
MonoIsotopic Mass: 556.340004
Topological Polar Surface Area: 94.5
Heavy Atom Count: 40
Complexity: 1090
Defined Atom StereoCenter Count: 10
Canonical SMILES: CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C
Isomeric SMILES: C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)O[C@@H]1C(C)C
InChI: InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1
InChIKey of Milbemycin D (CAS NO.77855-81-3) : BWCRYQGQPDBOAU-WZBVPYLGSA-N
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 668mg/kg (668mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. |
mouse | LD50 | oral | 1610mg/kg (1610mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. |
mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | BLOOD: HEMORRHAGE BLOOD: CHANGES IN SPLEEN | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. |
rat | LD50 | intraperitoneal | > 2gm/kg (2000mg/kg) | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. | |
rat | LD50 | oral | 2467mg/kg (2467mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. |
rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | BLOOD: HEMORRHAGE BLOOD: CHANGES IN SPLEEN | Sankyo Kenkyusho Nempo. Annual Report of Sankyo Research Laboratories. Vol. 35, Pg. 71, 1983. |
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.
Milbemycin D (CAS NO.77855-81-3) is also called (6R,25)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-(1-methylethyl)milbemycin B ; Antibiotic B 41D ; B 41D ; BRN 4282549 ; Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-25-(1-methylethyl)-, (6R,25R)- .