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128517-07-7

Basic Information
CAS No.: 128517-07-7
Name: Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3®5)-disulfide
Article Data: 5
Cas Database
Molecular Structure:
Molecular Structure of 128517-07-7 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3®5)-disulfide)
Formula: C24H36 N4 O6 S2
Molecular Weight: 540.705
Synonyms: L-Valine,N-(3-hydroxy-7-mercapto-1-oxo-4-heptenyl)-D-valyl-D-cysteinyl-(Z)-2,3-didehydro-2-aminobutanoyl-,(4?;1)-lactone, cyclic (1?;2)-disulfide, [S-(E)]-;2-Oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosane, cyclic peptidederiv.;Antibiotic FR 901228;Chromadax;FK 228;FR 901228;NSC 630176;Romidepsin;
EINECS: N/A
Density: 1.174g/cm3
Melting Point: 219-224°C
Boiling Point: 942.8oC at 760 mmHg
Flash Point: 524oC
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 193.30000
LogP: 2.74480
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    Name Romidepsin Synonyms Antibiotic FR 901228; Chromadax; FK 228; FR 901228; NSC 630176 Molecular Formula C24H36N4O6S2 Molecular Weight 540.70 CAS Registry Number 128517-07-7 Application: Name Romidepsin CAS Registry Num

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Specification

The Romidepsin, with the CAS registry number 128517-07-7,is also known as Antibiotic FR 901228; Chromadax; FK 228; FR 901228; NSC 630176. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals. This chemical's molecular formula is C24H36N4O6S2 and molecular weight is 540.70. What's more,Its systematic name is Romidepsin.It is a Pale Yellow Solid which is  a bicyclic depsipeptide and a potent histone deacetylase inhibitor from Chromobacterium violaceum.

Physical properties about Romidepsin are:
(1)ACD/LogP:3.6; (2) # of Rule of 5 Violations:2; (3)ACD/LogD (pH 5.5): 3.60; (4)ACD/LogD (pH 7.4): 3.60; (5)ACD/BCF (pH 5.5):320.27; (6)ACD/BCF (pH 7.4):320.23; (7)ACD/KOC (pH 5.5):2161.60; (8)ACD/KOC (pH 7.4):2161.36; (9)#H bond acceptors: 10; (10)#H bond donors:4; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.529; (13)Molar Refractivity:142.029 cm3; (14)Molar Volume:460.367 cm3; (15) Polarizability:56.305 10-24cm3; (16)Surface Tension:39.7280006408691 dyne/cm; (17)Density:1.174 g/cm3; (18)Flash Point: 523.973 °C; (19)Enthalpy of Vaporization:137.309 kJ/mol; (20)Boiling Point:942.777 °C at 760 mmHg; (21)Vapour Pressure:0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C2N[C@@H](C(=O)N[C@H]1C(=O)N\C(=C/C)C(=O)N[C@H](C(=O)O[C@@H](/C=C/CCSSC1)C2)C(C)C)C(C);
(2)Std. InChI:InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17+,19+,20-/m0/s1;
(3)Std. InChIKey:OHRURASPPZQGQM-QSVHVVLASA-N.

The toxicity data of Romidepsin are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6400ug/kg (6.4mg/kg)   Journal of Antibiotics. Vol. 47, Pg. 301, 1994.
mouse LD50 intravenous 10mg/kg (10mg/kg)   Journal of Antibiotics. Vol. 47, Pg. 301, 1994.