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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 4 10 18 1 1 3 2 9 6 19 2 1 4 2 11 17 32 3 1 5 7 8 16 22 1 1 7 5 15 13 33 2 1 17 4 25 26 48 1 1 20 1 13 21 55 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 74 75 76 77 78 79 80 81 2.5357 7.9288 7.9288 8.875 5.2868 7.0628 5.2787 6.1968 8.875 7.0628 9.4586 6.1968 4.3433 7.0789 6.1808 4.3599 9.1857 7.9288 7.9288 3.4037 3.412 5.2945 3.8467 4.8466 10.1642 8.5179 10.4749 11.4534 11.764 12.7425 11.0962 9.4875 5.282 8.624 9.4124 7.4613 6.6643 9.9195 9.9195 5.9847 5.5862 7.2969 7.688 5.7835 6.5818 4.7681 3.97 9.3783 8.5488 7.9288 7.3088 7.3088 7.9288 8.5488 3.4025 3.2075 2.8004 5.9145 5.2993 4.6745 3.3085 3.5387 4.3848 4.3109 5.1587 5.3824 10.1848 10.778 8.9793 8.1038 8.0564 2 10.4543 9.8611 11.8674 12.8704 13.3492 12.6147 11.5577 10.6821 10.6347 -3.2258 -0.1735 -1.1735 0.1313 -1.6803 -1.6735 -2.7219 -1.1735 -1.4782 0.3265 -0.6735 -0.1735 -3.2716 -2.715 -3.2427 -1.1162 1.0818 0.8265 -2.1735 -2.7291 -1.6442 -0.6803 -4.1396 -4.1357 1.288 1.8261 2.2385 2.4448 3.3953 3.6015 4.1396 0.2275 -3.5719 -2.0451 -1.7874 0.8015 0.8015 -1.0882 -0.2587 0.4092 -0.2811 -3.2954 -2.5995 -3.7187 -3.7156 -0.6496 -0.6342 1.6711 0.8265 1.4465 0.8265 -2.1735 -2.7935 -2.1735 -3.3491 -1.0589 -1.7456 -0.6851 -0.0604 -0.6756 -3.8316 -4.6777 -4.4475 -4.4478 -4.6715 -3.8236 0.6684 1.2007 2.2402 2.2876 1.412 -2.9137 2.8582 2.3259 1.9833 2.9948 3.7294 4.2082 4.5536 4.601 3.7255 5 6 3 5 6 6 3 2 3 4 5 7 17 20 18 19 11 22 33 26 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 767 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0782000000000000000000000000000000180000000304080000000000040C00000001A00000800000F14A0800202000000020080022042000000000020000000080000000800100200010000400004800008000380C0F00F80000000000000004000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,10S,13R,14R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>)-4,4,10,13,14-pentamethyl-17-[(2<I>R</I>)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,10S,13R,14R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22?,25+,26?,28-,29-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CAHGCLMLTWQZNJ-BDNXGDPLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.386166214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H50O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.386166214 31 7 5 2 0 0 0 0 1 -1