5460316 -OEChem-10051720003D 75 78 0 1 0 0 0 0 0999 V2000 0.2609 -0.0002 -1.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 1.5211 2.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 3.9068 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -1.5073 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8463 3.3863 -0.9057 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6435 3.2342 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 0.7543 -0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -1.6567 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8866 -0.6761 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4219 -0.6818 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9910 -0.2850 -0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5690 -0.2721 -0.3126 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1938 -1.4469 0.2461 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8269 -1.2386 -1.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3665 -1.1349 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 0.6890 0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1029 -1.0151 2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 0.2296 2.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2942 -1.4089 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4879 0.3488 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.1948 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -3.1354 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -2.4591 -0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8772 2.1795 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -1.6937 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.6637 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 2.5526 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6208 -2.1689 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.4867 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 -0.8290 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 -0.5966 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 1.2570 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 2.7752 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 0.3399 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -1.6964 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.7392 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -0.4431 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -1.9746 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -2.1463 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -0.6961 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 0.5507 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -0.1636 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -1.8489 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.1777 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -0.6779 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -2.3792 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.1102 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -0.6003 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 0.0375 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -0.4236 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -3.7950 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -3.2795 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -3.5176 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -3.4641 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 2.4659 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 2.8070 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -2.3717 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 -2.1539 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 -1.6623 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 1.8586 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 1.9215 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 2.4661 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 0.1879 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -2.9783 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -2.2014 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.7180 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -2.9552 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -1.4908 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 -3.1143 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 4.1172 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -0.0088 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.7715 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 1.4319 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5628 0.7928 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8589 0.9280 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 1 0 0 0 0 2 18 1 0 0 0 0 2 66 1 0 0 0 0 3 27 1 0 0 0 0 3 70 1 0 0 0 0 4 31 2 0 0 0 0 5 33 1 0 0 0 0 6 33 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 M CHG 1 5 -1 M END > DB02691 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RFDAIACWWDREDC-FRVQLJSFSA-M/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC([O-])=O > InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 > RFDAIACWWDREDC-FRVQLJSFSA-M > C26H42NO6 > 464.624 > 464.301761656 > 6 > 75 > 52.36750539325707 > 1 > 4 > -1 > 0 > 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetate > 2.07 > 1.3772112169999984 > -4.35 > 1 > 4 > -1 > 15.694897850593033 > 3.7733200967259095 > -0.13936410783518716 > 129.92000000000002 > 134.42989999999995 > 6 > 1 > 2.14e-02 g/l > [(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetate > 0 $$$$