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AEZS-108

CAT: 0926-FA175071-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FA175071-02Size:2 mg
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CAS Number
139570-93-7
Synonyms
Zoptarelin doxorubicin
Smiles
CC1C (C (CC (O1) OC2CC (CC3=C (C4=C (C (=C23) O) C (=O) C5=C (C4=O) C=CC=C5OC) O) (C (=O) COC (=O) CCCC (=O) NCCCCC (C (=O) NC (CC (C) C) C (=O) NC (CCCNC (=N) N) C (=O) N6CCCC6C (=O) NCC (=O) N) NC (=O) C (CC7=CC=C (C=C7) O) NC (=O) C (CO) NC (=O) C (CC8=CNC9=CC=CC=C98) NC (=O) C (CC1=CN=CN1) NC (=O) C1CCC (=O) N1) O) N) O
Molecular Formula
C91H117N19O26
Molecular Weight
1,893.02 g/mol
Controlled
No

Chemical Information

Zoptarelin Doxorubicin

Zoptarelin doxorubicin has been used in trials studying the treatment of Breast Cancer, Ovarian Cancer, Prostate Cancer, Endometrial Cancer, and Urothelial Carcinoma, among others.

CAS Number139570-93-7
PubChem CID16134409
IUPAC Name[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[[(5R)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
Molecular FormulaC91H117N19O26
Molecular Weight1893.0
XLogP-0.4
Topological Polar Surface Area713
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count48
Heavy Atom Count136
Formal Charge0
Complexity4220
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)NCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)O)N)O
InChI
InChI=1S/C91H117N19O26/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-/m0/s1
InChIKey
OOUACICUAVTCEC-LZHWUUGESA-N
Chemical Structure
2D Structure
2D structure of Zoptarelin Doxorubicin
CAS: 139570-93-7
CID: 16134409
Formula: C91H117N19O26
MW: 1893.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1893.0
XLogP3-0.4
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count29
Rotatable Bond Count48
Exact Mass1891.84171491
Monoisotopic Mass1891.84171491
Topological Polar Surface Area713 Ų
Heavy Atom Count136
Formal Charge0
Complexity4220
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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