Orlistat
PubChem CID: 3034010
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| Compound Synonyms | orlistat, 96829-58-2, Tetrahydrolipstatin, Xenical, Orlipastat, Alli, (-)-Tetrahydrolipstatin, Orlipastatum [INN-Latin], Orlipastatum, Ro-18-0647, Ro 18-0647/002, Xenical (TN), orlistatum, (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate, Orlistat (Alli, Xenical), Orlistat [USAN:INN:BAN], Orlistat (Standard), [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate, L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, DTXSID8023395, HSDB 7556, ORLISTAT [HSDB], ORLISTAT [USAN], (-)-tetrahydrolipostatin, ORLISTAT [INN], ORLISTAT [JAN], ORLISTAT [MI], ORLISTAT [VANDF], N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, N-Formyl-L-leucine, ester with (3S,4S)-3-hexyl-4-((2S)-2-hydroxytridecyl)-2-oxetanone, MFCD05662360, ORLISTAT [MART.], ORLISTAT [USP-RS], ORLISTAT [WHO-DD], 95M8R751W8, NSC-758881, ORLISTAT [EMA EPAR], MLS002207022, ORLISTAT [ORANGE BOOK], Ro-180647002, CHEMBL175247, Ro-180647-002, ORLISTAT [USP MONOGRAPH], CHEBI:94686, Ro-18-0647/002, DTXCID40820067, L-Leucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, NSC 758881, L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-, SMR000466339, THLP, ORLISTAT (MART.), Orlipastatum (INN-Latin), ORLISTAT (USP-RS), tetrahydrolipastatin, C29H53NO5, ORLISTAT (USP MONOGRAPH), (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate, (S)-((S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate, N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester, (2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester, L-LEUCINE, N-FORMYL-, 1-((3-HEXYL-4-OXO-2-OXETANYL)METHYL)DODECYL ESTER, (2S-(2.ALPHA.(R*),3.BETA.))-, CAS-96829-58-2, SR-01000759417, Beacita, UNII-95M8R751W8, (1S)-1-(((2S,3S)-3-Hexyl-4-oxo-2-oxetanyl)methyl)dodecyl N-formyl-L-leucinate, (1S)-1-{[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl}dodecyl N-formyl-L-leucinate, (2S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl N-formyl-L-leucinate, N-formyl-L-leucine (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, NCGC00095128-01, ((2S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) (2S)-2-formamido-4-methylpentanoate, (-)-Tetrahydrolipstatin, Orlistat, Ro 18-0647/002, Tetrahydrolipstatin, Xenical, L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2alpha(R*),3beta]]-, (2S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl (2S)-2-formamido-4-methylpentanoate, (2S)-2-formamido-4-methylpentanoic acid ((2S)-1-((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)tridecan-2-yl) ester, N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, (-)-Tetrahydrolipstatin, Ro 18-0647/002, THL, KS-1183, Lipase Inhibitor, THL, R-212, Orlistat (JAN/USP/INN), Orlistat, >=98%, solid, SCHEMBL16408, MLS000759448, MLS001423955, Orlistat - Bio-X trade mark, BIDD:GT0853, GTPL5277, BDBM24567, HY-B0218R, A08AB01, AHLBNYSZXLDEJQ-FWEHEUNISA-N, Tetrahydrolipstatin, Ro-18-0647, HMS2051I08, HMS3413P06, HMS3677P06, HY-B0218, Tox21_111437, HB4009, s1629, AKOS015894875, Tox21_111437_1, BCP9001031, CCG-100851, DB01083, FO26582, NC00101, Ro18-0647, NCGC00165856-01, NCGC00165856-02, NCGC00165856-03, NCGC00165856-14, NCGC00165856-15, [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate, BO164179, R212, BCP0726000044, CS-0694775, NS00004788, O0381, SW197481-2, D04028, EN300-268136, AB00639987-09, AB00639987_10, Q424163, (S)-2-formylamino-4-methyl-pentanoic acid (S)-1-, SR-01000759417-5, SR-01000759417-7, BRD-K63343048-001-12-2, BRD-K63343048-001-13-0, Z2379810072, Orlistat, United States Pharmacopeia (USP) Reference Standard, Orlistat, Pharmaceutical Secondary Standard, Certified Reference Material, 2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate, N-formyl-L-leucine (S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, N-formyl-L-leucine-(S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester, [(2S)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate, 104872-04-0, 639-755-1 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P16233, P21554, Q9Y4D2, P34972, P97612, Q8NCG7, Q99LR1, Q9Z1Q2, Q60963, Q64514, O00519, O95870, Q8N2K0, Q6PIU2, Q13093, P10636, P02791, Q03164, P00591, Q13951, P83916, Q9UNA4, Q9UBT6, n.a., O75496, Q99700, P49327, O42275, P81908, P80035, P19835, P81139, P54317, Q6WQJ1, Q99685, O07427, P00590, P30122, Q9NUW8, Q9NPD5, Q9Y6L6, O94782, O95398, Q9BV23, O75469, P49721, P20618, P28074, O95342, Q92887, O15438, O15439, P06858, P11150, Q9Y5X9, P08684, P10635, P11712, P0DTD1 |
| Iupac Name | [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT232, NPT2982, NPT2983, NPT2993, NPT2994, NPT28, NPT51, NPT865, NPT3004, NPT543, NPT2797, NPT3067, NPT3066 |
| Xlogp | 10.0 |
| Molecular Formula | C29H53NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHLBNYSZXLDEJQ-FWEHEUNISA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -6.355 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.727 |
| Compound Name | Orlistat |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 495.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 495.392 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 495.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.004319000000002 |
| Inchi | InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 |
| Smiles | CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all