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Fertirelin

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Name

Fertirelin

EINECS
CAS No. 38234-21-8 Density 1.49 g/cm3
Solubility Melting Point
Formula C55H76N16O12 Boiling Point
Molecular Weight 1153.29 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 38234-21-8 (Fertirelin) Hazard Symbols
Synonyms

9-(N-Ethyl-L-prolinamide)-10-deglycinamide; Luteinizing hormone releasing factor;1-9-Luteinizinghormone-releasing factor (swine), 9-(N-ethyl-L-prolinamide)-;

 

Fertirelin Specification

1. Introduction of Fertirelin

Fertirelin  has the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-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.

2. Properties of Fertirelin

Properties of Fertirelin :(1)H bond acceptors: 28; (2)H bond donors: 17; (3)Freely Rotating Bonds: 32; (4)Polar Surface Area: 263.15 Å2; (5)Index of Refraction: 1.698; (6)Molar Refractivity: 297.9 cm3; (7)Molar Volume: 772.3 cm3; (8)Surface Tension: 65.8 dyne/cm; (9)Storage temp: -15°C.

3. Structure Descriptors of Fertirelin

You could convert the following datas into the molecular structure:
(1)InChI: InChI=1/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
(2)Smiles: C([C@H]1N(CCC1)C([C@H](CCCNC(N)=N)NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC([C@H]1NC(CC1)=O)=O)Cc1cnc[nH]1)=O)CO)=O)Cc1ccc(cc1)O)=O)=O)CC(C)C)=O)=O)(NCC)=O

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