23648902 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 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 34 34 34 35 36 36 37 38 39 39 40 41 41 42 43 44 44 45 45 46 46 47 47 48 16 78 20 81 29 85 33 88 33 35 36 38 97 37 42 98 11 15 16 24 12 19 49 13 20 50 14 17 51 18 23 27 21 25 52 17 53 54 55 22 26 56 21 57 58 22 59 60 61 62 63 28 64 65 66 67 68 30 31 69 29 70 71 72 73 74 29 75 76 77 32 79 80 82 83 84 33 86 87 35 37 38 41 39 40 40 43 44 45 89 42 90 43 91 46 92 47 93 48 94 48 95 96 1 1 1 1 1 1 1 1 2 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 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 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 11 15 16 24 1 1 11 10 19 12 49 2 1 12 11 13 20 50 1 1 13 12 14 17 51 1 1 14 13 23 18 27 2 1 15 10 25 21 52 2 1 16 1 17 10 53 2 1 18 14 26 22 56 2 1 20 2 12 22 59 1 1 25 15 30 31 69 1 1 29 3 26 28 77 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 5.0628 5.9506 0.5357 9.764 10.1212 5.219 3.4706 5.219 1.6888 5.9288 5.9288 5.0628 4.1968 3.2868 6.875 5.0628 4.1968 3.2787 6.875 5.0789 7.4586 4.1808 2.3599 5.9288 7.1857 2.3433 3.2945 1.412 1.4037 8.1642 6.5179 8.4749 9.4534 4.3529 4.3529 6.085 5.219 3.459 6.951 6.085 3.459 2.5529 2.5529 7.817 6.951 8.6831 7.817 8.6831 6.0188 5.8022 4.9329 7.7148 4.5259 3.9847 3.5862 3.282 6.624 7.4124 5.6116 7.9195 7.9195 3.7835 4.5818 2.7681 1.97 6.5488 5.9288 5.3088 7.3783 1.946 2.7443 3.9145 3.2993 2.6745 1.2075 0.8004 1.4025 4.5259 8.1848 8.778 5.9578 6.9793 6.1038 6.0564 0 8.4543 7.8611 10.3707 6.6219 3.4662 2.0172 7.817 6.4141 9.22 7.817 9.22 2.9372 1.1507 5.1514 0.62 0.5991 7.2202 5.5253 11.4989 14.5335 14.4989 11.4747 3.6514 2.6514 2.1514 2.6514 2.1446 3.9562 4.1514 3.6514 1.103 2.3467 1.1099 3.1514 0.5822 2.7086 4.6514 4.9067 0.5532 3.1445 2.1807 1.0957 5.1129 5.651 6.0634 6.2696 12.9989 11.9989 11.9989 13.4989 13.5335 11.4989 12.9989 11.4642 11.978 13.0197 11.9989 10.4989 11.4989 9.9989 10.4989 1.8062 1.7321 3.0764 4.088 4.4614 4.234 3.5438 0.253 1.7798 2.0375 1.4271 2.7367 3.5662 0.1062 0.1093 3.1753 3.1907 4.6514 5.2714 4.6514 5.496 0.0773 0.0804 3.1398 3.7645 3.1493 2.766 2.0793 0.4757 5.4614 4.4932 5.0255 0 6.065 6.1124 5.2369 0.9112 6.6831 6.1508 7.348 13.3089 10.8442 13.3317 12.6189 10.1889 11.8089 9.3789 10.1889 14.8496 11.7826 8 8 5 6 5 6 5 6 6 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 12 13 14 15 16 18 20 25 29 34 34 34 35 36 37 38 39 39 41 42 44 45 46 47 35 36 24 49 50 51 27 52 1 56 2 31 3 35 37 38 41 40 40 43 44 45 42 43 46 47 48 48 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001800000003060C1830000000060C14000001A00000800000F14A09802320E800006008802A0D208000208002420000888010608C80C373686351A827960A5E01508B90788ECFCCFA000000800080000C000061000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenylchromen-4-one;(4<I>R</I>)-4-[(3<I>R</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenylchromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-2-phenyl-chromone;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H40O5.C15H10O4/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);1-8,16-17H/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MHYLXENXMUPCBW-TUJRSCDTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.34548317 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H50O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.34548317 48 11 11 0 0 0 0 0 2 -1