23670524 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 11 8 8 8 8 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 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 4 -1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 35 35 35 4 19 22 16 34 34 20 32 62 8 9 10 36 11 14 37 13 16 38 12 39 40 12 41 42 43 44 15 17 45 15 46 47 20 24 48 19 21 28 49 25 50 29 23 51 52 23 26 53 54 55 27 56 27 30 31 34 57 58 59 60 61 33 63 35 64 65 66 67 68 33 69 70 71 72 73 7 1 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 2 1 1 1 2 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 7 8 10 9 36 2 1 8 7 11 14 37 1 1 9 7 13 16 38 1 1 13 9 15 17 45 1 1 18 19 28 21 49 2 1 19 2 25 18 50 2 1 22 2 26 23 53 2 1 26 22 31 34 57 1 1 17 13 48 24 56 27 2 1 25 19 30 27 58 24 2 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 2 6.3301 11.5263 2.866 3.732 14.1719 13.2583 13.2583 12.3923 14.2045 14.2045 14.7882 11.5263 12.3923 11.5263 12.3923 10.6603 7.1962 7.1962 13.2583 6.3301 5.4641 5.4641 9.7942 8.0622 4.5981 8.9282 8.0622 13.3629 8.0622 4.5981 14.841 14.341 3.732 7.1962 13.3483 13.3483 11.8554 14.7419 13.9535 13.9535 14.7419 15.249 15.249 10.9893 12.3923 10.9893 10.6603 7.7331 7.1962 6.7287 5.9316 6.2002 5.252 4.8535 9.7942 5.135 8.9282 8.3722 8.5991 7.7522 14.3008 12.9021 8.2742 8.6728 3.9781 4.5981 5.2181 15.4576 14.5932 6.8862 6.6592 7.5062 -0.3512 -0.8512 1.1488 -0.8512 0.6488 0.742 -0.8512 -1.8512 -0.3512 -0.5465 -2.1559 -1.3512 -0.8512 -2.3512 -1.8512 0.6488 -0.3512 0.6488 -0.3512 1.1488 1.1488 -0.3512 0.6488 -0.8512 -0.8512 -0.8512 -0.3512 1.1488 2.1433 -1.8512 -1.8512 1.4852 2.3512 -0.3512 -2.3512 -0.006 -2.6964 -0.0412 -0.2373 0.0204 -2.7229 -2.4652 -1.7659 -0.9365 -1.1612 -2.9712 -2.1612 0.2688 0.3388 -0.9712 1.6237 1.6237 0.0738 1.2314 0.5411 -1.4712 -1.1612 0.2688 0.6118 1.4588 1.6857 0.1356 2.5582 -2.4338 -1.7436 -1.8512 -2.4712 -1.8512 1.4204 2.9176 -1.8143 -2.6612 -2.8882 8 8 5 6 5 5 6 6 8 6 5 8 8 6 6 7 8 9 13 18 19 20 22 26 29 32 20 32 36 37 16 17 28 25 29 53 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 837 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371F07A38200000000000000000000000000001E2000000244000000000000040018000001E00100000000D1CE196063E8892C99400A803B4F74C0082802037022008D9A1B864D80824F6C0B5B186110865B000C8E98798C9E08E80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3aR,4S,5S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-1-ethyl-buta-1,3-dienyl]-5-methyl-tetrahydropyran-2-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-[oxo(1H-pyrrol-2-yl)methyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyl-2-oxanyl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>R</I>)-2-[(2<I>R</I>,5<I>S</I>,6<I>R</I>)-6-[(3<I>E</I>,5<I>E</I>)-6-[(3<I>a</I><I>R</I>,4<I>S</I>,5<I>S</I>,7<I>a</I><I>S</I>)-4-(1<I>H</I>-pyrrole-2-carbonyl)-2,3,3<I>a</I>,4,5,7<I>a</I>-hexahydro-1<I>H</I>-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5S,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyl-oxan-2-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3aR,4S,5S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-1-ethyl-buta-1,3-dienyl]-5-methyl-tetrahydropyran-2-yl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H39NO4.Na/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24;/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33);/q;+1/p-1/b10-5+,20-8+;/t18-,19+,21-,22+,23+,25+,26+,28+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CTADJXGYSIFIAD-AAHXXMDQSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.26985298 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H38NNaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=CC=CC1C=CC2CCCC2C1C(=O)C3=CC=CN3)C4C(CCC(O4)C(C)C(=O)[O-])C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)C3=CC=CN3)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)[O-])C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.26985298 35 8 8 0 2 2 0 0 2 9