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| CAS No.: | 34973-08-5 |
|---|---|
| Name: | Gonadorelin acetate |
| Molecular Structure: | |
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| Formula: | C55H75N17O13.C2H4O2 |
| Molecular Weight: | 1227.34 |
| Synonyms: | Luprolite acetate; |
| EINECS: | 683-628-3 |
| PSA: | 509.43000 |
| LogP: | 1.19830 |
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Specification
The Gonadorelin acetate, with the CAS registry number 34973-08-5, is also known as Lutrepulse. This chemical's molecular formula is C55H75N17O13.C2H4O2 and molecular weight is 1242.34. Its IUPAC name is called acetic acid; (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide. This chemical's classification codes are Hormone; Reproductive Effect.
Physical properties of Gonadorelin acetate: (1)ACD/LogP: -2.03; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 30; (4)#H bond donors: 19; (5)#Freely Rotating Bonds: 33; (6)Polar Surface Area: 283.46 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C.O=C(N)CNC(=O)[C@H]6N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc2cncn2)Cc4c3ccccc3nc4)CO)Cc5ccc(O)cc5)CC(C)C)CCC/N=C(\N)N)CCC6
(2)InChI: InChI=1/C55H75N17O13.C2H4O2/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;1-2(3)4/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);1H3,(H,3,4)/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1
(3)InChIKey: NGCGMRBZPXEPOZ-HBBGHHHDBL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 416mg/kg (416mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. | |
| mouse | LD50 | oral | > 4gm/kg (4000mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. | |
| mouse | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. | |
| rat | LD50 | intravenous | 203mg/kg (203mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. | |
| rat | LD50 | oral | > 3gm/kg (3000mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. | |
| rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | Drugs in Japan Vol. -, Pg. 404, 1990. |