Mrv1572004221605372D 68 68 0 0 1 0 999 V2000 -0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2381 7.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 5 1 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 11 1 0 0 0 0 22 2 1 0 0 0 0 22 14 2 0 0 0 0 23 3 1 0 0 0 0 24 17 1 0 0 0 0 24 18 1 0 0 0 0 25 17 1 0 0 0 0 25 19 1 0 0 0 0 26 18 1 0 0 0 0 26 20 1 0 0 0 0 27 19 1 0 0 0 0 27 21 1 0 0 0 0 28 15 1 0 0 0 0 28 23 1 0 0 0 0 29 16 1 0 0 0 0 30 20 1 0 0 0 0 31 21 1 0 0 0 0 32 29 1 0 0 0 0 32 30 1 0 0 0 0 33 22 1 0 0 0 0 34 31 1 0 0 0 0 34 33 1 0 0 0 0 35 32 1 0 0 0 0 24 36 1 6 0 0 0 25 37 1 6 0 0 0 26 38 1 6 0 0 0 27 39 1 1 0 0 0 28 40 1 1 0 0 0 29 41 1 6 0 0 0 30 42 1 6 0 0 0 43 31 1 0 0 0 0 44 33 1 0 0 0 0 45 34 1 0 0 0 0 46 35 2 0 0 0 0 47 23 1 0 0 0 0 47 35 1 0 0 0 0 48 6 1 0 0 0 0 49 7 1 0 0 0 0 50 8 1 0 0 0 0 51 9 1 0 0 0 0 52 10 1 0 0 0 0 53 12 1 0 0 0 0 54 13 1 0 0 0 0 55 14 1 0 0 0 0 56 15 1 0 0 0 0 57 23 1 0 0 0 0 24 58 1 1 0 0 0 25 59 1 1 0 0 0 26 60 1 1 0 0 0 27 61 1 6 0 0 0 28 62 1 6 0 0 0 29 63 1 6 0 0 0 30 64 1 1 0 0 0 65 31 1 0 0 0 0 66 32 1 0 0 0 0 67 33 1 0 0 0 0 68 34 1 0 0 0 0 M END > CHEM019315 > chemdb > [H]/C1=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(C)\C([H])(O)C([H])(O)C([H])(O)C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)C([H])(C(=O)OC([H])(C)[C@]([H])(O)C([H])=C([H])\C([H])=C\1/[H])[C@]([H])(O)CCCCC > InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23?,24-,25+,26-,27+,28+,29+,30-,31?,32?,33?,34?/m0/s1 > AGJUUQSLGVCRQA-PJEYIJQRSA-N > C35H58O12 > 670.837 > 670.392827308 > 11 > 105 > 73.74593401880087 > 0 > 10 > 0 > 0 > (4S,6S,8S,10R,12R,17E,19E,21E,23E,25E,27R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one > 0.07 > -0.6812924829999973 > -3.51 > 0 > 1 > 0 > 13.612657766518982 > 12.88715692916012 > -2.758294189003185 > 228.59999999999997 > 182.93140000000005 > 5 > 0 > 2.09e-01 g/l > (4S,6S,8S,10R,12R,17E,19E,21E,23E,25E,27R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one > 0 > Pentamycin > 6834-98-6 $$$$