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Bremelanotide Acetate 100mg

CAT: 0628-A18241-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A18241-100Size:100 mg
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CAS Number
1607799-13-2

Chemical Information

Bremelanotide Acetate

See also: Bremelanotide (has active moiety).

CAS Number1607799-13-2
PubChem CID91971505
IUPAC Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid;acetic acid
Molecular FormulaC52H72N14O12
Molecular Weight1085.2
Topological Polar Surface Area416
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count78
Formal Charge0
Complexity1980
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C.CC(=O)O
InChI
InChI=1S/C50H68N14O10.C2H4O2/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32;1-2(3)4/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55);1H3,(H,3,4)/t35-,36-,37-,38+,39-,40-,41-;/m0./s1
InChIKey
MAYUSRUHXFWITM-GBRHMYBBSA-N
Chemical Structure
2D Structure
2D structure of Bremelanotide Acetate
CAS: 1607799-13-2
CID: 91971505
Formula: C52H72N14O12
MW: 1085.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1085.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass1084.54541379
Monoisotopic Mass1084.54541379
Topological Polar Surface Area416 Ų
Heavy Atom Count78
Formal Charge0
Complexity1980
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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