Basic Information | Post buying leads | Suppliers | Cas Database |
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 | Hazard Symbols | N/A | |
Synonyms |
N/A |
Article Data | 3 |
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
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. |
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 , 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*)))- .