PC-Compounds ::= { { id { id cid 53300298 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 45, 46, 46, 47, 47, 47, 48, 48, 48, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52 }, aid2 { 14, 27, 19, 84, 32, 33, 33, 38, 31, 41, 31, 108, 34, 53, 27, 29, 37, 112, 53, 53, 119, 120, 14, 16, 20, 54, 15, 55, 18, 22, 56, 17, 57, 58, 19, 24, 59, 21, 60, 61, 23, 62, 63, 64, 65, 25, 26, 66, 67, 68, 69, 28, 29, 70, 71, 72, 73, 35, 74, 75, 76, 77, 30, 78, 79, 80, 42, 31, 81, 82, 40, 35, 39, 83, 36, 85, 36, 37, 86, 89, 87, 88, 38, 90, 48, 91, 43, 92, 93, 45, 94, 95, 44, 46, 96, 50, 97, 98, 47, 99, 100, 45, 51, 101, 49, 52, 49, 102, 103, 104, 105, 106, 107, 109, 110, 111, 113, 114, 115, 116, 117, 118 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 16, bottom 20, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 55, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 18, bottom 22, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 24, bottom 19, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 23, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 18, top 26, bottom 25, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 19, top 29, bottom 28, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 5, top 6, bottom 30, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 3, top 39, bottom 35, below 83, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 3, top 36, bottom 4, below 85, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 7, top 37, bottom 36, below 86, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 10, top 34, bottom 38, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 4, top 37, bottom 48, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 44, bottom 46, below 96, parity any, type tetrahedral }, planar { left 25, ltop 21, lbottom 74, right 35, rtop 32, rbottom 89, parity any, type planar }, planar { left 46, ltop 41, lbottom 52, right 49, rtop 47, rbottom 107, parity any, type planar } }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120 }, conformers { { x { { 111972, 10, -4 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 129292, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 77331, 10, -4 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 137953, 10, -4 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 97942, 10, -4 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 111972, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 120632, 10, -4 }, { 91551, 10, -4 }, { 89282, 10, -4 }, { 97751, 10, -4 }, { 71962, 10, -4 }, { 100851, 10, -4 }, { 94651, 10, -4 }, { 88451, 10, -4 }, { 115263, 10, -4 }, { 100212, 10, -4 }, { 97942, 10, -4 }, { 106412, 10, -4 }, { 827, 10, -2 }, { 65571, 10, -4 }, { 63301, 10, -4 }, { 71771, 10, -4 }, { 108872, 10, -4 }, { 106603, 10, -4 }, { 115072, 10, -4 }, { 122753, 10, -4 }, { 126738, 10, -4 }, { 68671, 10, -4 }, { 134662, 10, -4 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 63301, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 131413, 10, -4 }, { 135398, 10, -4 }, { 117341, 10, -4 }, { 123187, 10, -4 }, { 127172, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 134662, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 94651, 10, -4 }, { 134662, 10, -4 }, { 134853, 10, -4 }, { 143322, 10, -4 }, { 141053, 10, -4 }, { 2, 10, 0 }, { 126832, 10, -4 }, { 120632, 10, -4 }, { 114432, 10, -4 }, { 109512, 10, -4 }, { 103312, 10, -4 }, { 97112, 10, -4 }, { 2866, 10, -3 }, { 39399, 10, -4 } }, y { { 5, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -0, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 45, 10, -1 }, { -55, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { 45, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { -6, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { -0, 10, 0 }, { -69, 10, -2 }, { -31, 10, -2 }, { 81, 10, -2 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { -312, 10, -2 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -238, 10, -2 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { 81, 10, -2 }, { 15, 10, -1 }, { 212, 10, -2 }, { 15, 10, -1 }, { -369, 10, -2 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { 181, 10, -2 }, { 5369, 10, -4 }, { -31, 10, -2 }, { -5369, 10, -4 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 362, 10, -2 }, { -281, 10, -2 }, { 362, 10, -2 }, { 119, 10, -2 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 169, 10, -2 }, { 138, 10, -2 }, { 362, 10, -2 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 419, 10, -2 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 481, 10, -2 }, { 5475, 10, -3 }, { 5475, 10, -3 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 388, 10, -2 }, { 281, 10, -2 }, { -65369, 10, -4 }, { -631, 10, -2 }, { -54631, 10, -4 }, { 181, 10, -2 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { -131, 10, -2 }, { -131, 10, -2 } }, style { annotation { wedge-up, wavy, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, crossed, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wavy, crossed }, aid1 { 13, 14, 15, 17, 19, 21, 23, 25, 31, 32, 33, 34, 37, 38, 41, 46 }, aid2 { 20, 1, 22, 24, 2, 26, 28, 35, 6, 3, 3, 7, 10, 48, 46, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 131, 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 "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { 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 "2021.05.07" }, value binary '00000371F07E3C000000000000000000000000000000000000002440 00000000000000000000001E00100800000D14B080030208004006008802A0D218000000002000 000808010000091114160021002A500005E0000F2003C8E8EC8E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[( 1R,3R,4S,5S)-4-hydroxy-1,3,5-trimethyl-6-oxo-octyl]-6,8,16,18-tetramethyl-3-ox o-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyl-tetrahyd ropyran-4-yl] carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbamic acid [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydr oxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicycl o[15.3.1]heneicosa-9,15,18-trien-11-yl]oxy]-2-methyl-4-oxanyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3R,4R,6R)-3-hydroxy-6-[[( 1R,6R,8R,11S)-1-hydroxy-5-[(2R,4R,5< I>S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetrameth yl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methylox an-4-yl] carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[( 2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-3-o xo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-methyloxan-4-y l] carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3R,4R,6R)-6-[[(1R,6R,8R,11S)-5-[(2R,4R,5S,6S)-4,6-dim ethyl-5-oxidanyl-7-oxidanylidene-nonan-2-yl]-6,8,16,18-tetramethyl-1-oxidanyl- 3-oxidanylidene-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-2-m ethyl-3-oxidanyl-oxan-4-yl] carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "carbamic acid [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,6R,8R,11S)-1-hydroxy-5-[(1R,3R,4S,5S)-4-hydr oxy-6-keto-1,3,5-trimethyl-octyl]-3-keto-6,8,16,18-tetramethyl-4,21-dioxabicyc lo[15.3.1]heneicosa-9,15,18-trien-11-yl]oxy]-2-methyl-tetrahydropyran-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38 -27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24 (3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46, 48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31-,33+,35-,36- ,37+,38?,39?,41+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HHQKNFDAEDTRJK-GXWPZMNXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "749.47141195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H67NO11" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "750.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)C(C)C(C(C)CC(C)C1C(CC(C=CC(CCCC=C(C2C(=CCC(O2)(CC(= O)O1)O)C)C)OC3CC(C(C(O3)C)O)OC(=O)N)C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)[C@@H](C)[C@H]([C@H](C)C[C@@H](C)C1[C@@H](C[C@H](C= C[C@H](CCCC=C(C2C(=CC[C@@](O2)(CC(=O)O1)O)C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C) O)OC(=O)N)C)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 184, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "749.47141195" } }, count { heavy-atom 53, atom-chiral 14, atom-chiral-def 12, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }