9549759 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 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 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 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 32 33 33 33 34 34 34 35 35 35 36 37 37 37 12 24 15 24 17 32 23 28 36 31 32 36 10 12 16 20 11 14 38 13 19 39 15 23 17 18 40 15 41 42 43 17 44 45 46 22 25 26 21 47 48 49 50 51 22 52 53 29 28 27 54 55 56 57 30 58 33 59 60 61 62 31 63 31 64 34 35 65 66 67 68 69 70 71 72 37 73 74 75 1 1 1 1 1 1 2 1 1 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 1 1 1 1 1 2 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 9 10 12 16 20 1 1 10 9 11 14 38 3 1 11 10 13 19 39 3 1 12 1 9 15 23 1 1 13 11 17 18 40 3 1 15 2 12 14 43 1 1 17 3 13 16 46 3 1 18 13 22 25 26 1 1 24 1 2 27 54 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 9.0594 8.4073 6.4739 8.7828 10.6092 2 8.206 11.6261 7.3399 6.4739 5.6079 8.077 5.6079 6.6831 7.6718 7.3399 6.4739 4.714 4.714 8.206 3.8079 3.8079 8.8865 9.2632 5.5838 4.739 10.1763 9.7997 2.8641 3.8079 2.8641 7.3399 10.28 7.3399 11.1932 11.5224 12.3319 5.9728 5.6127 6.1448 6.0666 6.684 7.3271 7.9505 7.552 7.0108 4.3203 5.1185 8.516 8.7429 7.896 3.197 3.5988 9.2953 5.8896 6.1231 5.278 5.2819 10.7948 10.3269 9.4525 10.2453 2.3284 3.815 9.6616 10.1295 7.9599 7.3399 6.7199 10.9405 11.7594 11.4459 12.6959 12.8338 11.9679 -0.9986 -2.4596 2.2752 0.6898 -0.1252 2.9196 2.2752 -1.5274 -0.2248 -0.7248 -0.2248 -0.8919 0.7752 -1.6966 -1.7997 0.7752 1.2752 1.3099 -0.7595 0.2752 -0.2456 0.796 -0.3048 -1.9655 1.8032 2.3946 -2.3731 -0.7123 1.3312 2.9515 2.4162 2.7752 -3.3677 3.7752 -3.7752 -0.5328 0.0543 -1.0899 -0.8448 0.4652 -1.7627 -2.3166 -2.5766 0.6675 1.3578 1.5852 -1.2385 -1.2292 -0.2617 0.5852 0.8121 -0.1395 -0.8293 -2.5847 1.2639 2.109 2.3425 2.6942 -2.4168 -1.7716 -1.226 -1.1434 1.0192 3.5714 -3.3239 -3.9691 3.7752 4.3952 3.7752 -4.3414 -4.0279 -3.209 -0.4476 0.4183 0.5562 5 3 3 5 3 5 3 5 3 9 10 11 12 13 15 17 18 24 20 14 19 23 17 43 3 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C000000000000000000000000000001A2000000306080000000120060C00000001A00000000000F54B080030208000004008802A0D2080200000020000008080140004811001600010422000005A0000E0183C8ECFCCF8000000000000000C00006000030000180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,9S,13R)-11-acetoxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxo-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4<I>R</I>,8<I>S</I>,9<I>S</I>,13<I>R</I>)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(4R,8S,9S,13R)-11-acetyloxy-9,13-dimethyl-16-oxidanylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxidanylidene-ethyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(4R,8S,9S,13R)-11-acetoxy-16-keto-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H38O8/c1-6-7-25-36-24-13-21-20-9-8-18-12-19(32)10-11-27(18,4)26(20)22(35-17(3)31)14-28(21,5)29(24,37-25)23(33)15-34-16(2)30/h10-12,20-22,24-26H,6-9,13-15H2,1-5H3/t20?,21?,22?,24-,25?,26?,27+,28+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LXXJBYQKJRJLNP-BVGPSFMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.25666817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H38O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)COC(=O)C)C)OC(=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@@]5(C4C(C[C@@]3([C@@]2(O1)C(=O)COC(=O)C)C)OC(=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.25666817 37 9 4 5 0 0 0 0 1 -1