PC-Compounds ::= { { id { id cid 108058 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 13, 17, 15, 33, 24, 29, 38, 29, 31, 39, 31, 35, 37, 33, 11, 13, 16, 19, 12, 20, 40, 14, 23, 24, 15, 41, 15, 18, 42, 43, 17, 22, 21, 44, 26, 27, 29, 45, 46, 47, 31, 48, 49, 25, 50, 51, 25, 30, 52, 53, 54, 28, 32, 55, 28, 56, 57, 58, 59, 60, 61, 62, 63, 34, 35, 36, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 15, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 14, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 16, bottom 21, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 26, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 21, top 32, bottom 22, below 55, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 38611, 10, -4 }, { 3732, 10, -3 }, { 81003, 10, -4 }, { 5428, 10, -3 }, { 39381, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 56787, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 52549, 10, -4 }, { 42662, 10, -4 }, { 5448, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 40624, 10, -4 }, { 56537, 10, -4 }, { 71962, 10, -4 }, { 72401, 10, -4 }, { 49182, 10, -4 }, { 63461, 10, -4 }, { 44481, 10, -4 }, { 72482, 10, -4 }, { 49381, 10, -4 }, { 66313, 10, -4 }, { 71962, 10, -4 }, { 50219, 10, -4 }, { 2866, 10, -3 }, { 42781, 10, -4 }, { 58874, 10, -4 }, { 2, 10, 0 }, { 46841, 10, -4 }, { 4918, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 38211, 10, -4 }, { 61969, 10, -4 }, { 45981, 10, -4 }, { 3421, 10, -3 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 34725, 10, -4 }, { 38105, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 54967, 10, -4 }, { 63437, 10, -4 }, { 44409, 10, -4 }, { 38282, 10, -4 }, { 44553, 10, -4 }, { 77863, 10, -4 }, { 65008, 10, -4 }, { 72374, 10, -4 }, { 67618, 10, -4 }, { 36718, 10, -4 }, { 64541, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 43736, 10, -4 }, { 54514, 10, -4 }, { 46018, 10, -4 }, { 43847, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 } }, y { { -4274, 10, -4 }, { 17396, 10, -4 }, { 12365, 10, -4 }, { 45131, 10, -4 }, { 36298, 10, -4 }, { -17604, 10, -4 }, { -17604, 10, -4 }, { -52696, 10, -4 }, { 2396, 10, -4 }, { -2604, 10, -4 }, { 2396, 10, -4 }, { 12396, 10, -4 }, { 2396, 10, -4 }, { 17396, 10, -4 }, { 12396, 10, -4 }, { -12322, 10, -4 }, { -13352, 10, -4 }, { 27811, 10, -4 }, { -7604, 10, -4 }, { -2604, 10, -4 }, { -23022, 10, -4 }, { -21363, 10, -4 }, { 7396, 10, -4 }, { 17465, 10, -4 }, { -27963, 10, -4 }, { 33089, 10, -4 }, { 27696, 10, -4 }, { 27881, 10, -4 }, { 36413, 10, -4 }, { -23468, 10, -4 }, { -12604, 10, -4 }, { -37909, 10, -4 }, { 12396, 10, -4 }, { -44594, 10, -4 }, { -42916, 10, -4 }, { 17396, 10, -4 }, { -53733, 10, -4 }, { 53733, 10, -4 }, { -27604, 10, -4 }, { -3804, 10, -4 }, { 5844, 10, -4 }, { 21703, 10, -4 }, { 18596, 10, -4 }, { -14252, 10, -4 }, { -12973, 10, -4 }, { -10704, 10, -4 }, { -2234, 10, -4 }, { -368, 10, -3 }, { 3223, 10, -4 }, { -21113, 10, -4 }, { -28687, 10, -4 }, { 2027, 10, -4 }, { 4296, 10, -4 }, { 12766, 10, -4 }, { -30192, 10, -4 }, { 39289, 10, -4 }, { 33896, 10, -4 }, { 27624, 10, -4 }, { 21496, 10, -4 }, { 3096, 10, -3 }, { -29529, 10, -4 }, { -24772, 10, -4 }, { -17406, 10, -4 }, { -433, 10, -2 }, { -404, 10, -2 }, { 22766, 10, -4 }, { 20496, 10, -4 }, { 12027, 10, -4 }, { -59099, 10, -4 }, { 56895, 10, -4 }, { 59066, 10, -4 }, { 50571, 10, -4 }, { -27604, 10, -4 }, { -33804, 10, -4 }, { -27604, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 11, 12, 13, 14, 15, 17, 18, 25, 32, 32, 34 }, aid2 { 35, 37, 19, 20, 23, 41, 42, 2, 44, 27, 32, 34, 35, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 116, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F0783C000000000000000000000000000001224400003040 00000000100048818000001A00000000000F14A09802320C800004408802A8D288000208002420 000888010608C80D261204350A821920A4C0110A2983CAEEFCEF8000000000000000C000060000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetoxy-13-(3-furyl)-9-(2-methoxy-2-oxo-eth yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5, 11-diene-4-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(3-furanyl) -9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0 3,8.011,15]hexadeca-5,11-diene-4-carboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1S,2R,3R,4R,8R,9S,10R,13 R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10, 12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15] hexadeca-5,11-diene-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-ox oethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec a-5,11-diene-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-ox idanylidene-ethyl)-4,8,10,12-tetramethyl-7-oxidanylidene-16-oxatetracyclo[8.6. 0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetoxy-13-(3-furyl)-7-k eto-9-(2-keto-2-methoxy-ethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03 ,8.011,15]hexadeca-5,11-diene-4-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30 (5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16 (2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30- /m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NHOIBRJOQAYBJT-IMGVWCFESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.23593272" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H36O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C (=O)OC)C)CC(=O)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5( [C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.23593272" } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }