Mrv1652307191923562D 70 75 0 0 1 0 999 V2000 8.3524 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 3.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 3.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -1.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 2.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -3.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 3.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 3.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 3.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -2.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -0.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5845 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 2.8493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7102 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.4794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3407 1.7364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1457 0.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1471 -2.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -2.1413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1781 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 2.3722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0061 0.9841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5515 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 -0.6731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3041 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -2.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4458 -0.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 1.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.5652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -2.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 2.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 1.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 0.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -1.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 2.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -2.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -2.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 4.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 3.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 3.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -3.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 -3.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 2.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -1.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 0.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -1.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 1.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -0.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 19 1 1 0 0 0 0 19 14 1 0 0 0 0 19 18 2 0 0 0 0 20 2 1 6 0 0 0 20 12 1 0 0 0 0 21 3 1 0 0 0 0 21 13 2 0 0 0 0 22 4 1 6 0 0 0 23 5 1 1 0 0 0 24 6 1 1 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 15 1 0 0 0 0 27 22 1 0 0 0 0 28 18 1 0 0 0 0 30 29 2 0 0 0 0 31 29 1 0 0 0 0 32 29 1 0 0 0 0 34 32 2 0 0 0 0 34 33 1 0 0 0 0 35 20 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 36 24 1 0 0 0 0 37 25 2 0 0 0 0 37 30 1 0 0 0 0 38 30 1 0 0 0 0 38 33 2 0 0 0 0 39 22 1 0 0 0 0 39 24 1 0 0 0 0 40 25 1 0 0 0 0 40 31 2 0 0 0 0 41 31 1 0 0 0 0 42 21 1 0 0 0 0 43 9 1 1 0 0 0 43 41 1 0 0 0 0 44 28 2 0 0 0 0 44 32 1 0 0 0 0 45 33 1 4 0 0 0 45 42 2 0 0 0 0 46 16 1 0 0 0 0 46 28 1 0 0 0 0 46 34 1 0 0 0 0 47 26 2 0 0 0 0 35 48 1 6 0 0 0 36 49 1 1 0 0 0 50 37 1 0 0 0 0 51 38 1 0 0 0 0 52 41 2 0 0 0 0 53 42 1 0 0 0 0 54 10 1 0 0 0 0 27 54 1 1 0 0 0 55 17 1 0 0 0 0 55 43 1 0 0 0 0 56 26 1 0 0 0 0 39 56 1 6 0 0 0 57 40 1 0 0 0 0 57 43 1 0 0 0 0 58 11 1 0 0 0 0 59 12 1 0 0 0 0 60 13 1 0 0 0 0 61 15 1 0 0 0 0 62 17 1 0 0 0 0 20 63 1 6 0 0 0 22 64 1 6 0 0 0 23 65 1 1 0 0 0 24 66 1 1 0 0 0 27 67 1 1 0 0 0 35 68 1 6 0 0 0 36 69 1 1 0 0 0 39 70 1 6 0 0 0 M END > CHEM018686 > chemdb > [H]\C1=C([H])\[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(\[H])/C(/[H])=C(C)\C(O)=NC2=C(O)C3=C(C4=C2N2C=CC(C)=CC2=N4)C2=C(O[C@](C)(O1)C2=O)C(C)=C3O > InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15-,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1 > NZCRJKRKKOLAOJ-LGPAXTBISA-N > C43H51N3O11 > 785.891 > 785.352359474 > 12 > 108 > 83.00708754205615 > 0 > 5 > 0 > 0 > (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6-oxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1(35),2,4,9,19,21,23,25(36),26(34),28,30,32-dodecaen-13-yl acetate > 5.14 > 4.788601276067572 > -5.00 > 0 > 6 > -1 > 6.902232833501556 > -1.9880517877121013 > 15.280918834028503 > 201.86999999999998 > 217.4477000000001 > 3 > 0 > 7.86e-03 g/l > (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6-oxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1(35),2,4,9,19,21,23,25(36),26(34),28,30,32-dodecaen-13-yl acetate > 0 > Rifaximin > 80621-81-4 $$$$