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| CAS No.: | 120287-85-6 |
|---|---|
| Name: | Cetrorelix acetate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C70H92ClN17O14 |
| Molecular Weight: | 1431.06 |
| Synonyms: | Cetrorelix;Cetrorelixum;Cetrotide;HSDB 7696;SB 75;SB-75;UNII-OON1HFZ4BA;N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide; |
| EINECS: | 686-384-6 |
| Density: | 1.42 g/cm3 |
| Appearance: | White powder |
| PSA: | 495.67000 |
| LogP: | 5.93230 |
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cetrorelix
| Conditions | Yield |
|---|---|
| Multistep reaction; |
- 120287-85-6
cetrorelix
| Conditions | Yield |
|---|---|
| With chlorotriisopropylsilane; ethane-1,2-dithiol; trifluoroacetic acid at 20℃; for 2h; |
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Specification
The Cetrorelix, with its CAS registry number 120287-85-6, has the systematic name of N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide. With its molecular foumula of C70H92ClN17O14, it has the formula weight of 1431.04. Besides, its product categories are including the peptide.
The characteristics of Cetrorelix are as follows: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 7; (9)#H bond acceptors: 31; (10)#H bond donors: 20; (11)#Freely Rotating Bonds: 40; (12)Polar Surface Area: 495.67; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 373.936 cm3; (15)Molar Volume: 1003.406 cm3; (16)Polarizability: 148.24×10-24cm3; (17)Surface Tension: 61.192 dyne/cm; (18)Density: 1.426 g/cm3; (19)Exact Mass: 1429.669818; (20)MonoIsotopic Mass: 1429.669818; (21)Topological Polar Surface Area: 498; (22)Heavy Atom Count: 102; (23)Complexity: 2840; (24)Defined Atom StereoCenter Count: 10; (25)Covalently-Bonded Unit Count: 1.
What's more, the following datas could be converted into the molecular structure:
(1)InChI:InChI=1/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54-,55+,56-,57-,58?/m1/s1
(2)Smiles:N(C(=O)C)[C@@H](C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(N[C@H](CCCNC(=O)N)C(N[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(N[C@@H](C(N)=O)C)=O)CCC1)CCCNC(N)=N)CC(C)C)=O)=O)Cc1ccc(cc1)O)CO)Cc1cccnc1)Cc1ccc(cc1)Cl)=O)Cc1ccc2c(c1)cccc2