Fertirelin 1mg

CAT: 0628-A18220-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A18220-1Size:1 mg

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CAS Number

38234-21-8

Chemical Information

Fertirelin

Fertirelin is an oligopeptide.

CAS Number	38234-21-8
PubChem CID	188304
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 Formula	C55H76N16O12
Molecular Weight	1153.3
XLogP	-1
Topological Polar Surface Area	432
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	30
Heavy Atom Count	83
Formal Charge	0
Complexity	2280

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

CAS: 38234-21-8

CID: 188304

Formula: C55H76N16O12

MW: 1153.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1153.3
XLogP3	-1
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	30
Exact Mass	1152.58286192
Monoisotopic Mass	1152.58286192
Topological Polar Surface Area	432 Å²
Heavy Atom Count	83
Formal Charge	0
Complexity	2280
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS3612223-01	Fertirelin
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HY-P0053A	Fertirelin (acetate)
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Fertirelin 1mg

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