9917013 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 16 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 25 27 27 28 28 29 29 31 31 32 32 33 33 34 35 35 36 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 37 40 38 41 11 13 12 50 26 39 26 30 11 15 20 13 16 21 27 30 57 12 19 14 26 14 44 45 46 16 17 18 22 23 24 25 47 48 49 22 28 24 31 29 25 27 32 30 51 52 34 53 33 54 36 55 35 56 34 37 58 36 38 59 60 61 62 63 64 65 66 42 67 68 43 69 70 71 72 73 74 75 76 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 8 19 2 1 12 4 11 14 26 1 1 13 3 9 14 44 1 1 1 5 255 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 5.2541 8.9922 4.9458 3.1736 1.3465 2.051 10.2209 5.5438 6.2278 9.8885 4.468 3.069 4.2092 2.8102 6.5286 6.8706 7.1858 7.8935 4.7268 5.5707 6.887 6.4978 8.2129 7.8274 8.5692 2.1555 9.0305 4.7549 6.6732 9.6039 6.6716 8.6176 5.8722 4.9066 8.4256 7.4461 6.0303 9.1814 0.4329 5.4122 9.748 4.636 9.5587 3.9892 2.2163 2.6153 5.3257 4.8873 4.1279 3.74 9.4298 8.6008 4.1792 7.254 6.0827 9.2019 10.4711 4.4224 7.3241 6.6162 6.3317 9.7606 9.4999 0.6851 -0.1335 0.1808 5.9981 5.7136 10.3271 10.0664 5.027 4.1548 4.2451 8.9499 9.4414 10.1675 -5.1445 5.1257 2.4659 -0.986 0.1896 -1.3928 0.7667 -0.4987 1.3807 -1.0159 0.5173 0.0085 1.4833 0.9744 -0.3251 0.6146 -1.1332 0.8113 -0.4486 -1.4922 2.1244 -1.8504 -0.9603 1.8029 0.0185 -0.3982 -1.5956 -2.1293 -2.8706 -0.0203 3.1369 2.4717 -3.5265 -3.1533 3.489 3.8238 -4.5139 4.1438 -0.2172 -6.1319 5.7806 -6.7625 6.7625 2.3043 0.7967 1.563 -0.2881 -1.0475 -0.6091 -1.2382 -2.07 -2.0425 -1.8992 -3.0874 3.3306 2.2644 -1.2279 -3.5406 4.4317 -4.3111 -5.0557 4.365 3.6118 -0.7836 -0.4694 0.3492 -5.9291 -6.6737 6.0018 5.2486 -7.2437 -7.1534 -6.2813 6.6452 7.3713 6.8798 8 8 8 8 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 13 15 15 16 17 17 18 18 20 20 21 21 22 23 24 28 29 31 32 33 35 15 20 16 21 19 4 44 16 17 18 22 23 24 25 22 28 24 31 29 25 32 34 33 36 35 34 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3800600000000000000000000000000162C589003060C0000580160058B1FE00001E04100800000C4CE5DE06B2C8F3CC1608A80325F25C0282802425123008D8A17874D80B60FEE095919E610867A600FBC907FE89C09EC8000240001200209000048000240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (15S,16R,18R)-10,23-bis[(ethylthio)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (15<I>S</I>,16<I>R</I>,18<I>R</I>)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>.0<SUP>7,27</SUP>.0<SUP>8,13</SUP>.0<SUP>19,26</SUP>.0<SUP>20,25</SUP>]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (15S,16R,18R)-10,23-bis(ethylsulfanylmethyl)-15-methyl-16-oxidanyl-3-oxidanylidene-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (15S,16R,18R)-10,23-bis[(ethylthio)methyl]-16-hydroxy-3-keto-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SCMLRESZJCKCTC-KMYQRJGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 615.18616351 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H33N3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 615.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSCC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 615.18616351 43 3 3 0 0 0 0 0 1 -1