Mipsagargin trifluoroacetate

CAT: 0931-T202338-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T202338-01Size:10 mg

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CAS Number

1627852-87-2

Bioactivity

Mipsagargin is a biochemical agent used for treating cells expressing PSMA, including those related to hepatocellular carcinoma and prostate cancer.

Smiles

C(C(O)=O)(F)(F)F.CC1=C2[C@]([C@H](OC(CCCCCCC)=O)[C@H]1OC(/C(=C\C)/C)=O)([C@](OC(C)=O)(C)C[C@H](OC(CCCCCCCCCCCNC(C[C@@H](C(N[C@@H](CCC(N[C@@H](CCC(N[C@@H](CCC(N[C@@H](CCC(O)=O)C(O)=O)=O)C(O)=O)=O)C(O)=O)=O)C(O)=O)=O)N)=O)=O)[C@@]3(O)[C@]2(OC(=O)[C@@]3(C)O)[H])[H]

Molecular Formula

C68H101F3N6O29

Molecular Weight

1523.55

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Mipsagargin trifluoroacetate

CAS Number	1627852-87-2
PubChem CID	131634755
IUPAC Name	(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
Molecular Formula	C68H101F3N6O29
Molecular Weight	1523.5
Topological Polar Surface Area	567
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	50
Heavy Atom Count	106
Formal Charge	0
Complexity	3070

SMILES

CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)N)([C@](C(=O)O3)(C)O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C66H100N6O27.C2HF3O2/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-29-45(74)69-40(58(83)84)26-30-46(75)71-42(60(87)88)28-32-49(78)79;3-2(4,5)1(6)7/h9,39-44,53-56,93-94H,8,10-35,67H2,1-7H3,(H,68,77)(H,69,74)(H,70,76)(H,71,75)(H,72,82)(H,78,79)(H,83,84)(H,85,86)(H,87,88)(H,89,90);(H,6,7)/b36-9-;/t39-,40-,41-,42-,43-,44-,53+,54-,55-,56-,64-,65+,66+;/m0./s1

InChIKey

OGVQREZBFFUDOI-GPQWSCTHSA-N

Chemical Structure

2D Structure

CAS: 1627852-87-2

CID: 131634755

Formula: C68H101F3N6O29

MW: 1523.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1523.5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	50
Exact Mass	1522.65650569
Monoisotopic Mass	1522.65650569
Topological Polar Surface Area	567 Å²
Heavy Atom Count	106
Formal Charge	0
Complexity	3070
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Mipsagargin trifluoroacetate

Chemical Information

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