NORLEUSACTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S3W33ZEV38

Structure

InChI Key CGPQJXLDFSQATH-GQLZCZGCSA-N
Smiles CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N9CCC[C@H]9C(=O)N[C@@H](C(C)C)C(N)=O
InChI
InChI=1S/C142H222N42O31/c1-10-11-34-93(168-130(206)106(76-186)177-128(204)101(172-118(194)90(147)75-185)67-83-46-50-87(187)51-47-83)121(197)169-98(54-55-112(191)192)125(201)175-104(70-86-72-155-77-162-86)129(205)173-102(66-82-31-13-12-14-32-82)127(203)167-97(41-26-61-157-141(151)152)124(200)174-103(69-85-71-159-91-35-16-15-33-89(85)91)119(195)160-73-111(190)164-99(39-20-24-59-146)137(213)182-63-28-44-108(182)132(208)180-114(79(4)5)134(210)161-74-110(189)163-92(36-17-21-56-143)120(196)165-94(37-18-22-57-144)122(198)166-96(40-25-60-156-140(149)150)123(199)171-100(42-27-62-158-142(153)154)138(214)183-64-29-45-109(183)133(209)181-116(81(8)9)135(211)170-95(38-19-23-58-145)126(202)179-115(80(6)7)136(212)176-105(68-84-48-52-88(188)53-49-84)139(215)184-65-30-43-107(184)131(207)178-113(78(2)3)117(148)193/h12-16,31-33,35,46-53,71-72,77-81,90,92-109,113-116,159,185-188H,10-11,17-30,34,36-45,54-70,73-76,143-147H2,1-9H3,(H2,148,193)(H,155,162)(H,160,195)(H,161,210)(H,163,189)(H,164,190)(H,165,196)(H,166,198)(H,167,203)(H,168,206)(H,169,197)(H,170,211)(H,171,199)(H,172,194)(H,173,205)(H,174,200)(H,175,201)(H,176,212)(H,177,204)(H,178,207)(H,179,202)(H,180,208)(H,181,209)(H,191,192)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,113-,114-,115-,116-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C142H222N42O31
Molecular Weight 3011.71
AlogP 10.71
Hydrogen Bond Acceptor 39.0
Hydrogen Bond Donor 44.0
Number of Rotational Bond 96.0
Polar Surface Area 1267.89
Heavy Atoms 215.0

Cross References

Resources Reference
CAS NUMBER 17692-62-5
NORMAN SUSDAT
FDA SRS S3W33ZEV38
CONTENTS