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Cytochalasin E

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Name

Cytochalasin E

EINECS 252-835-7
CAS No. 36011-19-5 Density 1.309 g/cm3
PSA 114.46000 LogP 3.41770
Solubility soluble in DMSO, ethyl acetate, ethanol, dichloromethane Melting Point 206 °C
Formula C28H33NO7 Boiling Point 705.057 °C at 760 mmHg
Molecular Weight 495.573 Flash Point 380.205 °C
Transport Information UN 1544 6.1/PG 2 Appearance White powder
Safety 28-36/37-45 Risk Codes 26/27/28-63
Molecular Structure Molecular Structure of 36011-19-5 (CYTOCHALASIN E) Hazard Symbols ToxicT, VeryT+
Synonyms

21,23-Dioxa[13]cytochalasa-13, 19-diene-1,17,22-trione, 6,7-epoxy-18-hydroxy-16, 18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E)-;NSC 175151;[1,3]Dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione,3,13,14,14a,15,15a,16a,16b-octahydro-6-hydroxy-4,6,15,15a-tetramethyl-14-(phenylmethyl)-,[4S-(1E,4R*,6S*,7E,11aR*,14R*,14aR*,15R*,15aS*,16aR*,16bR*)]-;

Article Data 2

Cytochalasin E Specification

The Cytochalasin E, with the CAS registry number 36011-19-5, is also known as 21,23-Dioxa[13]cytochalasa-13,19-diene-1,17,22-trione, 6,7-epoxy-18-hydroxy-16,18-dimethyl-10-phenyl-,(7S,13E,16S,18R,19E)-. It belongs to the product categories of Actin Inhibitors and Probes Cell Signaling and Neuroscience; Cell Signaling and Neuroscience; Cytoskeleton and Extracellular Matrix; Mold; Toxins and Venoms. Its EINECS number is 252-835-7. This chemical's molecular formula is C28H33NO7 and molecular weight is 494.62. What's more, its systematic name is (1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione. Its classification codes are: (1)Angiogenesis Inhibitors; (2)Angiogenesis Modulating Agents; (3)Antineoplastic Agents; (4)Growth Inhibitors; (5)Growth Substances; (6)Natural Product; (7)Reproductive Effect.

Physical properties of Cytochalasin E are: (1)ACD/LogP: 3.135; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 142.11; (6)ACD/BCF (pH 7.4): 142.09; (7)ACD/KOC (pH 5.5): 1209.09; (8)ACD/KOC (pH 7.4): 1208.91; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 114.46 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 130.928 cm3; (15)Molar Volume: 378.471 cm3; (16)Polarizability: 51.904×10-24cm3; (17)Surface Tension: 57.2 dyne/cm; (18)Density: 1.309 g/cm3; (19)Flash Point: 380.205 °C; (20)Enthalpy of Vaporization: 108.319 kJ/mol; (21)Boiling Point: 705.057 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation, in contact with skin and if swallowed. It has a possible risk of harm to the unborn child. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1[C@@H](C)C/C=C/[C@@H]4[C@]2(OC(=O)O/C=C/[C@]1(O)C)C(=O)N[C@H]([C@@H]2[C@@H]([C@]3(O[C@H]34)C)C)Cc5ccccc5
(2)Std. InChI: InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1
(3)Std. InChIKey: LAJXCUNOQSHRJO-ZYGJITOWSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intraperitoneal 500ug/kg (.5mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Toxicology and Applied Pharmacology. Vol. 32, Pg. 135, 1975.
mouse LD50 intraperitoneal 2700ug/kg (2.7mg/kg)   Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 38, Pg. 438, 1979.
rat LD50 intraperitoneal 2600ug/kg (2.6mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Toxicology and Applied Pharmacology. Vol. 32, Pg. 135, 1975.
rat LD50 intratracheal 1300ug/kg (1.3mg/kg) LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BEHAVIORAL: COMA

BEHAVIORAL: ATAXIA
Toxicology and Applied Pharmacology. Vol. 32, Pg. 135, 1975.
rat LD50 oral 9100ug/kg (9.1mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Toxicology and Applied Pharmacology. Vol. 32, Pg. 135, 1975.

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