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Nafarelin Acetate

CAT: 0572-TRC-N190010-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N190010-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76932-60-0
Synonyms
6-[3-(2-Naphthalenyl)-D-alanine]-luteinizing Hormone-releasing Factor (pig) Acetate Salt; Nafareline Acetate; [6-D-(2-naphthyl)-alanine]LH-RH Acetate;
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
CC(O)=O.O=C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@H](CC2=CC3=CC=CC=C3C=C2)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N4CCC[C@H]4C(NCC(N)=O)=O)=O)=O)=O)=O)=O)[C@@H](NC([C@H](CC5=CN=CN5)NC([C@@H]6CCC(N6)=O)=O)=O)CC7=CNC8=CC=CC=C87
Molecular Formula
C66H83N17O13.xC2H4O2
InChI
InChI=1S/C66H83N17O13.C2H4O2/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1
Additionnal Information
IUPAC name: (S)-1-(((R)-2-((S)-2-((S)-2-((S)-2-((S)-3-(1H-imidazol-5-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)propanamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido)-3-(naphthalen-2-yl)propanoyl)-L-leucyl-L-arginyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide, acetate salt
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Nafarelin acetate anhydrous

Nafarelin Acetate can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number76932-60-0
PubChem CID25079036
IUPAC Nameacetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]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 FormulaC68H87N17O15
Molecular Weight1382.5
Topological Polar Surface Area512
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count33
Heavy Atom Count100
Formal Charge0
Complexity2760
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.CC(=O)O
InChI
InChI=1S/C66H83N17O13.C2H4O2/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1
InChIKey
GUJYDLHACHDKAJ-CFWZQLQRSA-N
Chemical Structure
2D Structure
2D structure of Nafarelin acetate anhydrous
CAS: 76932-60-0
CID: 25079036
Formula: C68H87N17O15
MW: 1382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1382.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count33
Exact Mass1381.65675514
Monoisotopic Mass1381.65675514
Topological Polar Surface Area512 Ų
Heavy Atom Count100
Formal Charge0
Complexity2760
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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