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Basic Information
CAS No.: 77855-81-3
Name: Milbemycin D
Molecular Structure:
Molecular Structure of 77855-81-3 (Milbemycin D)
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
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Chemistry

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

Toxicity Data With Reference

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.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 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)- .