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125-65-5

Basic Information
CAS No.: 125-65-5
Name: Acetic acid,2-hydroxy-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 125-65-5 (Acetic acid,2-hydroxy-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester)
Formula: C22H34O5
Molecular Weight: 378.509
Synonyms: Aceticacid, hydroxy-,(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester (9CI);Acetic acid, hydroxy-,6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-ylester, [3aS-(3aa,4b,5a,6a,8b,9a,9ab,10S*)]-;Glycolic acid, 8-ester withoctahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one(8CI);Pleuromutilin (6CI,7CI);3a,9-Propano-3aH-cyclopentacyclooctene, aceticacid deriv.;(+)-Pleuromutilin;14-Deoxy-14-[(hydroxyacetyl)oxy]mutilin;Antibiotic A 40104C;BC 757;Drosophilin B;Mutilin 14-glycolate;NSC 121145;
EINECS: 204-747-5
Density: 1.15 g/cm3
Melting Point: 170-171 °C
Boiling Point: 482.8 °C at 760 mmHg
Flash Point: 158.7 °C
Solubility: N/A
Appearance: crystalline solid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 83.83000
LogP: 2.88520
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Specification

The Pleuromulin is an organic compound with the formula C22H34O5. The systematic name of this chemical is 6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate. With the CAS registry number 125-65-5, it is also named as 5-Hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is a crystalline solid.

Physical properties about Pleuromulin are: (1)ACD/LogP: 2.63; (2)ACD/LogD (pH 5.5): 2.63; (3)ACD/LogD (pH 7.4): 2.63; (4)ACD/BCF (pH 5.5): 59.01; (5)ACD/BCF (pH 7.4): 59.01; (6)ACD/KOC (pH 5.5): 644.56; (7)ACD/KOC (pH 7.4): 644.56; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 61.83 Å2; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 102.51 cm3; (14)Molar Volume: 327.7 cm3; (15)Polarizability: 40.63×10-24cm3; (16)Surface Tension: 46.3 dyne/cm; (17)Density: 1.15 g/cm3; (18)Flash Point: 158.7 °C; (19)Enthalpy of Vaporization: 86.17 kJ/mol; (20)Boiling Point: 482.8 °C at 760 mmHg; (21)Vapour Pressure: 2.38E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CO)C(C(CC1)C)(C)C23)C
(2)InChI: InChI=1/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3
(3)InChIKey: ZRZNJUXESFHSIO-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3
(5)Std. InChIKey: ZRZNJUXESFHSIO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 60mg/kg (60mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 6, Pg. 123, 1981.
mouse LD50 intravenous 50mg/kg (50mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 6, Pg. 123, 1981.