Ketcher 07211719172D 1 1.00000 0.00000 0 38 38 0 1 0 999 V2000 9.6465 -30.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6477 -30.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6477 -31.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6465 -31.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7787 -29.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -30.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3555 -31.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -29.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5321 -28.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5482 -27.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4199 -27.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4359 -26.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3078 -25.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -29.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -30.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -31.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -31.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -32.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -31.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -33.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -33.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -32.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -33.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 -31.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -29.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -30.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -29.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -28.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -28.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -28.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -28.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -28.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -28.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -29.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -32.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -31.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6543 -33.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5198 -29.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 17 18 1 0 0 0 8 9 1 0 0 0 17 19 2 0 0 0 18 20 1 1 0 0 9 10 1 0 0 0 18 21 1 0 0 0 1 5 1 1 0 0 21 22 1 0 0 0 10 11 1 0 0 0 22 23 1 0 0 0 1 2 1 0 0 0 22 24 1 0 0 0 11 12 1 0 0 0 5 6 1 0 0 0 12 13 1 0 0 0 15 25 1 0 0 0 2 3 1 0 0 0 25 26 1 0 0 0 6 14 1 0 0 0 26 27 1 0 0 0 3 7 2 0 0 0 27 28 1 0 0 0 14 15 1 0 0 0 28 29 1 0 0 0 3 4 1 0 0 0 29 30 1 0 0 0 6 16 1 1 0 0 30 31 1 0 0 0 2 8 1 6 0 0 31 32 1 0 0 0 16 17 1 0 0 0 32 33 1 0 0 0 1 34 1 6 0 0 20 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 2 38 1 1 0 0 M END > CHEBI:94686 > orlistat > A carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. > 3 > Ro-18-0647; orlipastat; 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; (-)-tetrahydrolipostatin > (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate > orlistatum; orlistat; orlistat; orlistat > Xenical; Alli > C29H53NO5 > 495.736 > 495.39237 > 0 > [C@@]1(OC([C@]1(CCCCCC)[H])=O)(C[C@H](CCCCCCCCCCC)OC([C@@H](NC(=O)[H])CC(C)C)=O)[H] > 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 > AHLBNYSZXLDEJQ-FWEHEUNISA-N > 96829-58-2 > 3658031 > 96829-58-2 > D04028 > LSM-5724 > Orlistat > 27793869; 28097013; 28191026; 28260907; 28387458; 28559211; 28588183; 28624425 $$$$