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Fertirelin 50mg

CAT: 0628-A18220-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A18220-50Size:50 mg
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CAS Number
38234-21-8

Chemical Information

Fertirelin

Fertirelin is an oligopeptide.

CAS Number38234-21-8
PubChem CID188304
IUPAC Name(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
Molecular FormulaC55H76N16O12
Molecular Weight1153.3
XLogP-1
Topological Polar Surface Area432
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Heavy Atom Count83
Formal Charge0
Complexity2280
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/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
InChIKey
DGCPIBPDYFLAAX-YTAGXALCSA-N
Chemical Structure
2D Structure
2D structure of Fertirelin
CAS: 38234-21-8
CID: 188304
Formula: C55H76N16O12
MW: 1153.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1153.3
XLogP3-1
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Exact Mass1152.58286192
Monoisotopic Mass1152.58286192
Topological Polar Surface Area432 Ų
Heavy Atom Count83
Formal Charge0
Complexity2280
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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