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Romidepsin

CAT: 0127-BUP04661-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04661-05Size:100 mg
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CAS Number
128517-07-7
Synonyms
FR 901228, FK 228, Depsipeptide, NSC 630176
Purity
=98%
Smiles
[H][C@]12CSSCC\C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N1)OC(=O)[C@@H](NC(=O)\C(NC2=O)=C\C)C(C)C

Chemical Information

Romidepsin

Romidepsin is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a heterocyclic antibiotic, a cyclodepsipeptide and an organic disulfide.

CAS Number128517-07-7
PubChem CID5352062
IUPAC Name(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
Molecular FormulaC24H36N4O6S2
Molecular Weight540.7
XLogP2.2
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity905
SMILES
C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C
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+/m1/s1
InChIKey
OHRURASPPZQGQM-GCCNXGTGSA-N
Chemical Structure
2D Structure
2D structure of Romidepsin
CAS: 128517-07-7
CID: 5352062
Formula: C24H36N4O6S2
MW: 540.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.7
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass540.20762723
Monoisotopic Mass540.20762723
Topological Polar Surface Area193 Ų
Heavy Atom Count36
Formal Charge0
Complexity905
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FR10656-01Romidepsin
HY-15149GRomidepsin (GMP)
MBS516378-01Romidepsin (FK228)
CS-T-96294Romidepsin-d8

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