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Isolasalocid A

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Name

Isolasalocid A

EINECS N/A
CAS No. 54156-67-1 Density 1.0576 (rough estimate)
PSA N/A LogP N/A
Solubility N/A Melting Point 203°C
Formula C34H54O8 Boiling Point 565.16°C (rough estimate)
Molecular Weight 590.798 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes. Risk Codes N/A
Molecular Structure Molecular Structure of 54156-67-1 (6-[(3R,4S,5S,7R)-7-[(2S,2'R,4S,5S,5'S)-2,5'-Diethyloctahydro-5'-[(R)-1-hydroxyethyl]-4-methyl[2,2'-bifuran]-5-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid) Hazard Symbols N/A
Synonyms

N/A

Article Data 3

Isolasalocid A Chemical Properties

Empirical Formula of Isolasalocid A (CAS NO.54156-67-1): C34H54O8
Molecular Weight: 590.7878 g/mol
Index of Refraction: 1.53
Density: 1.122 g/cm3
Flash Point: 223.2 °C
Enthalpy of Vaporization: 112.03 kJ/mol
Boiling Point: 731.3 °C at 760 mmHg
Vapour Pressure: 1.9E-22 mmHg at 25 °C
Structure of Isolasalocid A (CAS NO.54156-67-1):
                          
IUPAC Name: 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5S)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid
Canonical SMILES: CCC(C1C(CC(O1)(CC)C2CCC(O2)(CC)C(C)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
Isomeric SMILES: CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@](O2)(CC)[C@@H](C)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
InChI: InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(10-2,41-26)23(8)35)30(38)22(7)28(36)19(4)12-14-24-15-13-20(5)29(37)27(24)32(39)40/h13,15,19,21-23,25-26,28,31,35-37H,9-12,14,16-18H2,1-8H3,(H,39,40)/t19-,21+,22+,23-,25+,26-,28+,31+,33+,34+/m1/s1
InChIKey: XZJLJFYPIJKWCY-ANXQGEBNSA-N

Isolasalocid A Toxicity Data With Reference

1.    

orl-mus LD50:1000 mg/kg

    37ASAA    Kirk-Othmer Encyclopedia of Chemical Technology. 3 (1978),47.
2.    

ipr-mus LD50:250 mg/kg

    37ASAA    Kirk-Othmer Encyclopedia of Chemical Technology. 3 (1978),47.

Isolasalocid A Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition Isolasalocid A (CAS NO.54156-67-1) emits acrid smoke and fumes.

Isolasalocid A Specification

 Isolasalocid A , its cas register number is 54156-67-1. It also can be called Benzoic acid, 6-(7-(2,5-diethyloctahydro-5'-(1-hydroxyethyl)-4-methyl(2,2'-bifuran)-5-yl)-4-hydroxy-3,5-dimethyl-6-oxononyl)-2-hydroxy-3-methyl-, (2S-(2-alpha(2'S*,5'R*(S*)),5-alpha,6-beta(3S*,4R*,5R*,7S*)))- .

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