6712564 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 8 8 8 8 8 8 8 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 1 1 1 1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 25 25 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 34 34 35 35 35 19 33 23 27 34 24 26 27 33 10 12 13 20 10 11 17 26 18 36 15 16 37 14 23 27 16 38 39 21 24 28 19 29 30 40 41 22 42 43 21 44 22 45 46 47 48 31 49 50 25 25 32 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 35 68 69 70 71 72 73 1 1 2 1 1 2 2 2 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 1 1 1 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 1 1 1 1 1 1 1 1 1 1 8 10 12 13 20 1 1 9 10 11 17 26 1 1 10 8 18 9 36 2 1 11 9 15 16 37 1 1 12 8 14 23 27 1 1 14 12 21 24 28 1 1 19 1 22 15 45 2 1 25 23 24 32 51 3 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 3.732 10.2123 10.7527 10.382 5.1649 9.4259 2.8718 8.2591 6.4831 7.3931 6.475 9.1251 8.2752 9.1251 5.5396 7.3771 5.5562 7.3931 4.6 9.1251 8.2591 4.6084 10.0713 10.0713 10.655 6.1483 9.768 9.1251 5.043 6.043 8.2591 11.655 2.868 11.3955 2 8.1292 6.4783 8.4932 8.8843 6.9798 7.7781 5.9644 5.1663 6.8561 4.0648 8.8151 9.6621 9.4351 4.4038 3.9967 10.9367 6.5505 9.7451 9.1251 8.5051 4.5048 4.735 5.5811 5.5072 6.355 6.5787 8.8791 8.2591 7.6391 11.655 12.275 11.655 10.9206 11.794 11.8705 1.6921 1.4619 2.3079 -1.8193 -1.0617 -0.3593 2.4883 0.8497 -1.4727 -0.3159 -0.2669 -0.2738 0.2331 -1.3154 0.2331 -1.3084 1.2331 -1.8651 -1.8362 0.2903 1.2331 -1.3226 -0.7669 1.7331 -0.2377 -0.0717 1.5378 0.7331 0.6685 -0.5329 2.2331 -2.7331 -2.7292 2.7331 0.7331 -1.3159 -1.1254 -1.8126 0.6581 -2.1654 -1.8888 -1.193 -2.3122 -2.3091 0.7569 0.7723 1.5431 -1.0095 -1.3039 -1.0769 -0.23 0.3476 -0.339 1.2854 1.1404 2.2331 2.8531 2.2331 -2.4251 -3.2712 -3.041 -3.0413 -3.2649 -2.4171 2.7331 3.3531 2.7331 0.1131 0.7331 1.3531 -1.5239 -1.6003 -0.7269 -1.2745 -2.1205 -2.3507 6 6 5 5 6 6 5 3 8 9 10 11 12 14 19 25 20 26 36 37 27 28 1 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000306080000000000040C00000001A00000000000F14A080020208000004008802A8D2880000000020000000080100000800001608010002000004A0000800038BCEF0EF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetoxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1<I>H</I>-cyclopenta[a]phenanthrene-14-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-methanoyl-4,4,8,12,13,16-hexamethyl-15,17-bis(oxidanylidene)-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,5R,8S,9R,10S,13R,14R)-3-acetoxy-10-formyl-15,17-diketo-4,4,8,12,13,16-hexamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GRBXNADBNJGZRK-GJEDHNSHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.26175355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H38O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)C2(C(=CC3C(C2(C1=O)C(=O)OC)(CCC4C3(CCC(C4(C)C)OC(=O)C)C=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)[C@@]2(C(=C[C@@H]3[C@@]([C@@]2(C1=O)C(=O)OC)(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)OC(=O)C)C=O)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.26175355 35 8 7 1 0 0 0 0 1 -1