LUPROLITE ACETATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10188520

Structure

InChI Key NGCGMRBZPXEPOZ-HBBGHHHDSA-N
Smiles CC(O)=O.CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChI
InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38+,39-,40-,41+,42-,43-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C55H75N17O13
Molecular Weight 1181.57
AlogP 4.43
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 31.0
Polar Surface Area 504.53
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 34973-08-5
NORMAN SUSDAT
PubChem 11980076
ChemSpider 10153270.0
CONTENTS