GOSERELIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0F65R8P09N
EPA CompTox DTXSID7048297

Structure

InChI Key BLCLNMBMMGCOAS-UHFFFAOYSA-N
Smiles CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O
InChI
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H84N18O14
Molecular Weight 1268.64
AlogP 5.08
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 32.0
Polar Surface Area 525.79
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 65807-02-5
NORMAN SUSDAT
FDA SRS 0F65R8P09N
PubChem 47725
ChemSpider 43424.0
CONTENTS