Mrv1652309092212402D 22 23 0 0 1 0 999 V2000 0.7915 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8495 -0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 0.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -3.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -3.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -3.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -3.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.3155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8465 -1.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0619 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -1.9030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2480 -1.9030 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -2.5704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8070 -3.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 M END > NP0283424 > NP-MRD > CC[C@@H]1OC(=O)CCCCCCC\C=C/[C@H]2[C@@H](O)[C@H](I)C[C@@H]12 > InChI=1S/C18H29IO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14-,15-,16+,18-/m1/s1 > XTORBLOSTOUDGB-WNDNHSSESA-N > C18H29IO3 > 420.331 > 420.11614 > 2 > 51 > 39.567977674025784 > 1 > 1 > 0 > 1 > (1S,12aR,13R,14R,15aR)-1-ethyl-13-hydroxy-14-iodo-1H,3H,4H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH-cyclopenta[c]oxacyclotetradecan-3-one > 4.7656444833333325 > 0 > 2 > 0 > 13.912482993013121 > -3.274479938856061 > 46.53 > 97.95890000000001 > 1 > 1 > (1S,12aR,13R,14R,15aR)-1-ethyl-13-hydroxy-14-iodo-1H,4H,5H,6H,7H,8H,9H,10H,12aH,13H,14H,15H,15aH-cyclopenta[c]oxacyclotetradecan-3-one > 0 > NP0283424 > (1s,12ar,13r,14r,15ar)-1-ethyl-13-hydroxy-14-iodo-1h,4h,5h,6h,7h,8h,9h,10h,12ah,13h,14h,15h,15ah-cyclopenta[c]oxacyclotetradecan-3-one $$$$