Elisidepsin

CAT: 0013-GTR19217573-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19217573-02Size:50 mg

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Description

Elisidepsin (PM02734) is a cyclic depsipeptide with antineoplastic properties that functions by inhibiting cancer cell proliferation. It is a research compound under investigation for non-small cell lung cancer (NSCLC) and other malignancies, showing activity in both in vitro and in vivo preclinical studies.

CAS Number

681272-30-0

Smiles

C ([C@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (NC (CC[C@H] (CC) C) =O) [C@@H] (C) C) =O) [C@@H] (C) O) =O) C (C) C) =O) [C@@H] (C) C) (=O) N1[C@@H] (C (N[C@H] (C (N[C@@H] (C (N[C@H]2C (=O) N[C@] ([C@H] (CC) C) (C (=O) N[C@H] (C (C) C) C (=O) N[C@@H] (CC3=CC=CC=C3) C (=O) N/C (=C\C) /C (=O) N[C@@H] (C (C) C) C (=O) O[C@@H]2C) [H]) =O) [C@H] (CC) C) =O) CCCN) =O) CCC1

Molecular Formula

C75H124N14O16

Molecular Weight

1477.87

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Elisidepsin

Elisidepsin is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent.

CAS Number	681272-30-0
PubChem CID	9855343
IUPAC Name	(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
Molecular Formula	C75H124N14O16
Molecular Weight	1477.9
XLogP	7.4
Topological Polar Surface Area	442
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	33
Heavy Atom Count	105
Formal Charge	0
Complexity	2990

SMILES

CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)CC3=CC=CC=C3)C(C)C)C

InChI

InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1

InChIKey

ZNVCPJPCKSJWDH-UCTDCHLSSA-N

Chemical Structure

2D Structure

CAS: 681272-30-0

CID: 9855343

Formula: C75H124N14O16

MW: 1477.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1477.9
XLogP3	7.4
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	33
Exact Mass	1476.93197392
Monoisotopic Mass	1476.93197392
Topological Polar Surface Area	442 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	2990
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS5824131	Elisidepsin

Elisidepsin

Chemical Information

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