Cetrorelix diacetate 5mg

CAT: 0628-A22622-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A22622-5Size:5 mg

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CAS Number

130143-01-0

Chemical Information

Cetrotide

See also: Cetrorelix (annotation moved to).

CAS Number	130143-01-0
PubChem CID	87949193
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
Molecular Formula	C74H100ClN17O18
Molecular Weight	1551.1
Topological Polar Surface Area	573
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	38
Heavy Atom Count	110
Formal Charge	0
Complexity	2870

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O.CC(=O)O

InChI

InChI=1S/C70H92ClN17O14.2C2H4O2/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;2*1-2(3)4/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);2*1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;;/m1../s1

InChIKey

DTPVYWHLQLAXFT-SMCUOGPFSA-N

Chemical Structure

2D Structure

CAS: 130143-01-0

CID: 87949193

Formula: C74H100ClN17O18

MW: 1551.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1551.1
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	38
Exact Mass	1549.7120771
Monoisotopic Mass	1549.7120771
Topological Polar Surface Area	573 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	2870
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Cetrorelix diacetate 5mg

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