METERELIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FSB5837STQ
EPA CompTox DTXSID401339206

Structure

InChI Key YGGIRYYNWQICCP-LDRBRYNMSA-N
Smiles CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc7[nH]cnc7)NC(=O)[C@@H]8CCC(=O)N8
InChI
InChI=1S/C65H85N17O12/c1-5-69-61(91)53-17-11-25-82(53)64(94)47(16-10-24-70-65(66)67)75-62(92)54(26-36(2)3)81(4)63(93)51(29-39-32-72-45-15-9-7-13-43(39)45)79-57(87)48(27-37-18-20-41(84)21-19-37)76-60(90)52(34-83)80-58(88)49(28-38-31-71-44-14-8-6-12-42(38)44)77-59(89)50(30-40-33-68-35-73-40)78-56(86)46-22-23-55(85)74-46/h6-9,12-15,18-21,31-33,35-36,46-54,71-72,83-84H,5,10-11,16-17,22-30,34H2,1-4H3,(H,68,73)(H,69,91)(H,74,85)(H,75,92)(H,76,90)(H,77,89)(H,78,86)(H,79,87)(H,80,88)(H4,66,67,70)/t46-,47-,48-,49-,50-,51+,52-,53-,54-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H85N17O12
Molecular Weight 1295.66
AlogP 6.51
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 32.0
Polar Surface Area 463.96
Heavy Atoms 94.0

Cross References

Resources Reference
CAS NUMBER 140703-49-7
NORMAN SUSDAT
FDA SRS FSB5837STQ
CONTENTS