Mrv1572004221603222D 84 87 0 0 1 0 999 V2000 -3.1076 -0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 5.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 -3.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 0.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 2.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -1.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 4.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.7782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1076 4.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9642 -1.2843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3014 0.0743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5141 -2.8926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6800 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 2.0157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6787 -1.6968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3931 1.1907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2510 3.6657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5365 4.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8112 -1.4949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6604 0.5159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4054 1.3005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1083 -0.0972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5365 2.4282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5365 3.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7072 -2.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5985 1.4720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4522 -1.9365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6787 -2.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 0.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 0.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3944 3.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5365 5.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -3.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -1.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 2.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 4.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -2.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 3.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 -0.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 2.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 3.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 2.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 5.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 -0.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3211 -3.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 2.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -2.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 4.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -1.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9153 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 1.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 3.9676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -3.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1505 2.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 19 18 1 0 0 0 0 21 20 1 0 0 0 0 25 1 1 1 0 0 0 25 22 1 0 0 0 0 26 2 1 6 0 0 0 26 16 1 0 0 0 0 27 3 1 6 0 0 0 28 4 1 6 0 0 0 29 5 1 6 0 0 0 30 6 1 0 0 0 0 31 20 1 1 0 0 0 31 22 1 0 0 0 0 32 18 1 0 0 0 0 32 27 1 0 0 0 0 33 17 1 0 0 0 0 33 25 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 36 19 1 0 0 0 0 37 24 1 0 0 0 0 39 38 1 0 0 0 0 40 28 1 0 0 0 0 40 38 1 0 0 0 0 41 31 1 0 0 0 0 42 34 1 0 0 0 0 42 41 1 0 0 0 0 43 29 1 0 0 0 0 44 39 1 0 0 0 0 45 7 1 6 0 0 0 45 24 1 0 0 0 0 45 43 1 0 0 0 0 46 8 1 0 0 0 0 46 9 1 0 0 0 0 32 46 1 1 0 0 0 47 10 1 0 0 0 0 47 11 1 0 0 0 0 38 47 1 6 0 0 0 48 21 2 0 0 0 0 49 30 2 0 0 0 0 50 35 2 0 0 0 0 39 51 1 1 0 0 0 43 52 1 1 0 0 0 45 53 1 1 0 0 0 54 12 1 0 0 0 0 42 54 1 6 0 0 0 55 26 1 0 0 0 0 55 35 1 0 0 0 0 56 27 1 0 0 0 0 56 36 1 0 0 0 0 57 29 1 0 0 0 0 57 37 1 0 0 0 0 58 28 1 0 0 0 0 58 44 1 0 0 0 0 59 30 1 0 0 0 0 34 59 1 6 0 0 0 33 60 1 6 0 0 0 36 60 1 6 0 0 0 37 61 1 1 0 0 0 40 61 1 6 0 0 0 41 62 1 6 0 0 0 44 62 1 6 0 0 0 63 13 1 0 0 0 0 64 14 1 0 0 0 0 65 15 1 0 0 0 0 66 17 1 0 0 0 0 25 67 1 1 0 0 0 26 68 1 1 0 0 0 27 69 1 1 0 0 0 28 70 1 1 0 0 0 29 71 1 1 0 0 0 31 72 1 1 0 0 0 32 73 1 6 0 0 0 33 74 1 1 0 0 0 34 75 1 1 0 0 0 36 76 1 6 0 0 0 37 77 1 6 0 0 0 38 78 1 1 0 0 0 39 79 1 6 0 0 0 40 80 1 6 0 0 0 41 81 1 1 0 0 0 42 82 1 6 0 0 0 43 83 1 6 0 0 0 44 84 1 1 0 0 0 M END > CHEM016878 > chemdb > [H]\C1=C(\[H])/C(/[H])=C([H])/[C@]([H])(O[C@]2([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O2)[C@]([H])(C)C[C@]([H])(CC=O)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O[C@@]3([H])C[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(OC)[C@@]([H])(CC(=O)O[C@]([H])(C)C1)OC(C)=O > InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 > ZPCCSZFPOXBNDL-TXJOLGFOSA-N > C45H76N2O15 > 885.102 > 884.524569755 > 15 > 138 > 94.74828212059944 > 0 > 3 > 0 > 0 > (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2S,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate > 3.51 > 2.9372387893333336 > -4.01 > 1 > 4 > 2 > 13.187616948420821 > 12.554863864345869 > 9.27955779829933 > 201.44999999999993 > 228.39730000000003 > 13 > 0 > 8.75e-02 g/l > (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2S,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate > 0 > Spiramycin II > 24916-51-6 $$$$