spongistatin 1

the goodman group
university of cambridge

spongistatin 1

Alternate names
spongistatin 1
altohyrtin A

Literature

SMILES

O=C([C@@H](C)[C@H]([C@H](C)C(C[C@H]1C[C@@](O)(C)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CC(O[C@H]3[C@@H]([C@@H](CC(C[C@@H](/C=C/C(Cl)=C)O)=C)O[C@]([C@H](O)[C@](C[C@@H]4O)(O)O5)([H])[C@@H]3C)O)=O)O2)O1)=C)OC(C)=O)C[C@@H]6C[C@H](OC)C[C@@]7(C[C@@H](O)C[C@H](\C=C/CCC[C@@H]5[C@@H]4C)O7)O6

Canonical SMILES COC1CC2CC(=O)C(C)C(OC(=O)C)C(C)C(=C)CC3CC(C)(O)CC4(CC(CC(CC(=O)OC5C(C)C(OC(CC(=C)CC(O)C=CC(=C)Cl)C5O)C(O)C6(O)CC(O)C(C)C(CCCC=CC7CC(O)CC(C1)(O2)O7)O6)O4)OC(=O)C)O3

InChI
InChI=1/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39+,42+,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,55+,56-,57-,58-,59+,60+,61?,62?,63-/m1/s1
AuxInfo=1/0/N:58,21,67,69,43,75,55,85,77,83,80,37,38,36,39,40,65,64,63,60,2,18,10,30,6,35,16,22,14,28,56,25,59,1,66,5,42,8,51,84,76,62,17,19,9,31,15,29,23,7,57,41,48,34,45,4,46,50,52,24,13,26,53,68,86,78,61,81,11,70,33,44,72,74,71,79,82,3,49,47,20,12,32,27,54/it:im/rA:86nCCOCCCCCCCOOCCCCCCCOCCCCCCOCCCCOOCCCCCCCCCCOCCOCOCCCCOCCCCCCOCCCCCCClCOOOHOCCCOOCOOCCCO/rB:s1;;P3;s1s4;;s6;s4s7;N6;s9;d7;s9;N12;P13;s10s14;s13;s16;s17;s18;s13s19;d1;;n2s22;s22;s24;P25;s23N26;s26;s28;s29;s30;s26s31;;d33;p31s34;;s36;s37;p19d38;s36;N40;s41;N42;;P44;s45;s34N46;s45;s48;s49;s46s50;s50;s52;s41s53;p51;s53;s42s56;;d58;n48s59;;P61;s59s62;s62;d64;s65;d66;s66;P5;P57;P53;P52;P50;P24;N8;s3;s76;d76;N15;s79;N17;N29;N24;s82;s84;d84;/rC:-.3572,3.7125,0;-.3572,2.8875,0;1.0717,2.8875,0;1.0717,3.7125,0;.3572,4.125,0;2.5006,2.8875,0;2.5006,3.7125,0;1.7862,4.125,0;3.2151,2.475,0;3.9296,2.8875,0;3.2151,4.125,0;3.2151,1.65,0;3.9296,1.2375,0;4.6441,1.65,0;4.6441,2.475,0;3.2151,.825,0;3.2151,0,0;3.9296,-.4125,0;4.6441,0,0;4.6441,.825,0;-1.0717,4.125,0;-1.7862,2.8875,0;-1.0717,2.475,0;-2.5006,2.475,0;-2.5006,1.65,0;-1.7862,1.2375,0;-1.0717,1.65,0;-2.5006,.825,0;-2.5006,0,0;-1.7862,-.4125,0;-1.0717,0,0;-1.0717,.825,0;-1.0717,-1.65,0;-.3572,-1.2375,0;-.3572,-.4125,0;3.9296,-1.2375,0;4.6441,-1.65,0;5.3585,-1.2375,0;5.3585,-.4125,0;3.2151,-1.65,0;3.2151,-2.475,0;3.9296,-2.8875,0;4.6441,-2.475,0;-1.0717,-2.475,0;-.3572,-2.8875,0;.3572,-2.475,0;.3572,-1.65,0;-.3572,-3.7125,0;.3572,-4.125,0;1.0717,-3.7125,0;1.0717,-2.8875,0;1.7862,-4.125,0;2.5006,-3.7125,0;2.5006,-2.8875,0;1.7862,-2.475,0;3.2151,-4.125,0;3.9296,-3.7125,0;-1.7862,-2.8875,0;-1.7862,-3.7125,0;-1.0717,-4.125,0;-3.2151,-2.8875,0;-3.2151,-3.7125,0;-2.5006,-4.125,0;-3.9296,-4.125,0;-4.6441,-3.7125,0;-5.3585,-4.125,0;-6.073,-3.7125,0;-5.3585,-4.95,0;.3572,4.95,0;4.6441,-4.125,0;2.5006,-4.5375,0;1.7862,-4.95,0;1.0717,-4.5375,0;-2.5006,3.3,0;1.7862,4.95,0;.6592,2.173,0;-.1658,2.173,0;1.0717,1.4586,0;5.3585,2.8875,0;6.073,2.475,0;2.5006,-.4125,0;-3.2151,-.4125,0;-3.2151,2.8875,0;-3.9296,0,0;-4.6441,-.4125,0;-3.9296,.825,0;

MInChI v0.9
MInChIxe1 C63H95ClO21 c1xh33xl19xh 42xl67xr18xh 17xh35xl3xr6 4xr20xh53xh5 5xl72xr57xh3 9xl7xr58xl79 xh53xr59xl73 xr63xl75xr31 xh51xl70xr37 xl5xr52xl85x h63xr16xh14x h12xh13xh15x h44xh22xh43x l68xr27xh61x l81xh44xr29x h47xl76xh11x r23xh45xl82x h61xr25xh50x l69xr38xl6xr 56xl78xh41xl 9xr66xr36xl4 xr34xl2xr21x h49xh28xh60x l10xc74xr32x h62xl84xh49x r30xh48xl77x h40xl8xr65xr 24xh46xl83xh 62xr26xh54xl 71xr80xh57xs h13xc15xc17x h18xc36xh39x c42xh49xc51x h53xc55xh59x c67xh68xc70x c72xh75Hxc1x h3xc12xc14xc 16xc19xh32H2 xc4xh11H3xsb 15xh13xhxc18 xh17xpxst36x hxc37xhxc38x hxc39xpxc42x pxc43xpxc44x hxc45xhxc46x pxc47xpxc48x pxc49xpxc51x pxc52xpxc53x pxc55xpxc56x hxc57xhxc58x hxc59xpxc60x pxc61xqxc62x qxc63xhxsm1x ss1

Structure files

MOL file ; PDB file

Conformation
1000 step GACK search using MMFF forcefield

Updated: 9 June 2006