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1695-77-8

Basic Information
CAS No.: 1695-77-8
Name: 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
Molecular Structure:
Molecular Structure of 1695-77-8 (4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-)
Formula: C14H24N2O7
Molecular Weight: 332.35
Synonyms: 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)- (7CI,8CI);4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2a,4ab,5ab,6b,7b,8b,9a,9aa,10ab)]-;Actinospectacin;Antibiotic 2233wp;Espectinomicina;M 141;Spectacin;Spectam;Togamycin;Trobicin;U 18409E;
EINECS: 216-911-3
Density: 1.43 g/cm3
Melting Point: 185ºC
Boiling Point: 583.1 °C at 760 mmHg
Flash Point: 306.4 °C
Solubility:
Appearance: a white to pale buff crystalline dihydrochloride pentahydrate powder
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 129.51000
LogP: -2.14380
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Chemistry

Empirical Formula: C14H24N2O7
Molecular Weight: 332.3496g/mol
EINECS: 216-911-3
Structure of 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- (CAS NO.1695-77-8):

Index of Refraction: 1.586
Molar Refractivity: 77.81 cm3
Molar Volume: 231.6 cm3
Polarizability: 30.84×10-24cm3
Surface Tension: 64.2 dyne/cm
Density: 1.43 g/cm3
Flash Point: 306.4 °C
Enthalpy of Vaporization: 100.06 kJ/mol
Boiling Point: 583.1 °C at 760 mmHg
Vapour Pressure: 5.05E-16 mmHg at 25°C 
Classification Code: Anti-Bacterial Agents, Anti-Infective Agents, Drug / Therapeutic Agent, Natural Product
Canonical SMILES: CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
Isomeric SMILES: C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD intravenous > 800mg/kg (800mg/kg) BEHAVIORAL: ATAXIA Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
dog LD oral > 1gm/kg (1000mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
monkey LD oral > 500mg/kg (500mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
mouse LD intravenous > 2gm/kg (2000mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: ATAXIA
Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
mouse LD50 intravenous 2gm/kg (2000mg/kg)   "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 105, 1967.
mouse LDLo oral 20gm/kg (20000mg/kg)   Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
rabbit LD unreported > 40mg/kg (40mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Antimicrobial Agents and Chemotherapy Vol. -, Pg. 507, 1961.
rat LD50 intraperitoneal 5724mg/kg (5724mg/kg)   Bollettino Chimico Farmaceutico. Vol. 111, Pg. 265, 1972.
rat LD50 oral > 5gm/kg (5000mg/kg)   Bollettino Chimico Farmaceutico. Vol. 111, Pg. 265, 1972.

Specification

  4H-Pyrano[2,3-b][1,4]benzodioxin-4-one,decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-,(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- , its cas register number is 1695-77-8. It also can be called Actinospectacin ;
 Actinospectacina ; Antibiotic 2233wp ; BRN 2171701 ; Espectinomicina ; M-141 ; Spectam ; Spectinomicina ;
 Spectinomycin ; Spectinomycine ; Spectinomycinum ; Togamycin ; Trobicin ; U 18409 E ; UNII-93AKI1U6QF .