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Satoreotide trizoxetan

CAT: 0931-T202235-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202235-01Size:10 mg
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CAS Number
1638746-88-9
Bioactivity
Satoreotide trizoxetan is an imaging agent.
Smiles
C([C@H]1C(=O)N[C@H](CC2=CC=C(NC(N)=O)C=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@H](C(N[C@H](CC3=CC=C(O)C=C3)C(N)=O)=O)CSSC[C@@H](NC([C@H](CC4=CC=C(Cl)C=C4)NC(CCC(C(O)=O)N5CCN(CC(O)=O)CCN(CC(O)=O)CC5)=O)=O)C(=O)N1)[H])C6=CC=C(NC(=O)[C@@H]7CC(=O)NC(=O)N7)C=C6
Molecular Formula
C73H95ClN18O21S2
Molecular Weight
1660.23
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Satoreotide Trizoxetan
CAS Number1638746-88-9
PubChem CID119058041
IUPAC Name5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
Molecular FormulaC73H95ClN18O21S2
Molecular Weight1660.2
XLogP-8.2
Topological Polar Surface Area657
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count27
Rotatable Bond Count31
Heavy Atom Count115
Formal Charge0
Complexity3340
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC=C(C=C2)NC(=O)N)CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)CCC(C(=O)O)N6CCN(CCN(CC6)CC(=O)O)CC(=O)O)C(=O)N[C@H](CC7=CC=C(C=C7)O)C(=O)N)O
InChI
InChI=1S/C73H95ClN18O21S2/c1-39(93)61-70(109)86-55(68(107)82-49(62(76)101)30-43-11-19-47(94)20-12-43)38-115-114-37-54(85-65(104)50(31-40-5-13-44(74)14-6-40)80-57(95)22-21-56(71(110)111)92-28-26-90(35-59(97)98)24-25-91(27-29-92)36-60(99)100)69(108)84-52(33-41-7-15-45(16-8-41)78-64(103)53-34-58(96)88-73(113)87-53)67(106)83-51(32-42-9-17-46(18-10-42)79-72(77)112)66(105)81-48(63(102)89-61)4-2-3-23-75/h5-20,39,48-56,61,93-94H,2-4,21-38,75H2,1H3,(H2,76,101)(H,78,103)(H,80,95)(H,81,105)(H,82,107)(H,83,106)(H,84,108)(H,85,104)(H,86,109)(H,89,102)(H,97,98)(H,99,100)(H,110,111)(H3,77,79,112)(H2,87,88,96,113)/t39-,48+,49-,50+,51-,52+,53+,54-,55+,56?,61+/m1/s1
InChIKey
MDDXVKPIPNUPBG-FDKGEFSASA-N
Chemical Structure
2D Structure
2D structure of Satoreotide Trizoxetan
CAS: 1638746-88-9
CID: 119058041
Formula: C73H95ClN18O21S2
MW: 1660.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1660.2
XLogP3-8.2
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count27
Rotatable Bond Count31
Exact Mass1658.6049122
Monoisotopic Mass1658.6049122
Topological Polar Surface Area657 Ų
Heavy Atom Count115
Formal Charge0
Complexity3340
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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