GOZETOTIDE ALF-18

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Synonyms
Status
Molecule Category Free-form
UNII J1W7SQ7GC4

Structure

InChI Key XIWCYNLURQSGJS-OECGVUFTSA-K
Smiles O=C([O-])CN(CCN(CC(=O)[O-])Cc1cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O.[18F-].[Al+3]
InChI
InChI=1S/C44H62N6O17.Al.FH/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;;/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);;1H/q;+3;/p-3/t32-,33-;;/m0../s1/i;;1-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H60AlFN6O17
Molecular Weight 989.97
AlogP 1.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 35.0
Polar Surface Area 370.07
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 67.0

Cross References

Resources Reference
ChEMBL CHEMBL4650355
FDA SRS J1W7SQ7GC4
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