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13.0709 12.8081 4.8151 0.7008 -0.7008 -4.8151 3.3252 2.4041 -2.4041 -3.3252 6.984 3.8376 -3.8376 -6.984 1.0034 -1.0312 0.4896 -0.5312 1.5317 -1.5317 0.4688 -0.5312 -0.552 0.4688 1.9127 -2.0727 0.9688 -1.0659 1.2348 -1.0381 1.8931 -2.1799 -1.433 1.1682 2.5831 -2.6005 -0.7247 0.4394 2.2533 -2.0797 2.476 -2.734 3.2111 1.4362 -1.4362 -3.2111 2.129 -2.4022 3.4914 -3.6106 1.9504 -1.9326 3.623 -3.9082 0.0433 -0.0562 2.5218 -2.8698 2.9817 -2.9671 1.0876 -1.0688 3.6348 -3.8094 1.9673 -2.3861 3.8393 -3.9564 1.5979 -1.5504 4.2967 -4.5593 0.9969 -1.2297 2.6333 -2.5742 3.6436 -3.9259 -0.58 -3.2701 6.0968 -0.5613 0.5613 -6.0968 6.8588 -2.1559 2.1559 -6.8588 6.4529 5.3474 -5.3474 -6.4529 6.2887 5.6095 -0.6001 -0.8731 0.6001 0.8731 -6.2887 -5.6095 7.2628 6.2616 -2.4298 -2.2375 2.4298 2.2375 -7.2628 -6.2616 7.0713 5.9142 5.9352 4.9683 -5.9352 -4.9683 -7.0713 -5.9142 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 16 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 36 37 38 39 39 40 40 45 46 47 47 48 48 49 49 50 50 51 52 53 53 54 54 55 55 56 56 57 58 59 60 61 62 63 64 65 65 66 66 67 67 68 68 69 70 71 72 73 74 75 76 77 23 24 27 28 20 25 26 26 31 25 32 29 33 30 34 29 30 35 37 36 38 39 40 35 46 36 45 37 47 38 48 53 54 49 50 45 51 46 52 55 56 51 57 52 58 57 59 58 60 61 62 59 64 60 63 61 63 62 64 65 66 67 68 69 70 71 72 69 73 70 74 72 73 71 74 75 76 75 76 77 78 77 78 78 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C3C00000000000000000000001830000102040810204081020408000000000000001A00000000000E00A08002000800000400880200D0080000000020000000080100000809001608000002000005A0000A800388C8E08F80000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C78H24O12/c79-69-77-71(81)89-11-7-85-3-4-86-8-12-90-72(82)78(70(80)88-10-6-84-2-1-83-5-9-87-69)74-62-50-42-34-26-18-13-14-16-19-23-17(14)25-21-15(13)20-24(18)36(42)44-38-27(20)31-29(21)39-33(25)41-35(23)43-37-28(19)32-30(22(16)26)40(34)54(62)56-46(32)47(37)57-60(66(56)74)67-68-59-58(64(52(44)50)76(68,74)78)48(38)45(31)55-53(39)61-49(41)51(43)63(57)75(67,77)73(61,77)65(55)59/h1-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPNOKKGMRGHJKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1152.12677620 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C78H24O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1153.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCOC(=O)C23C(=O)OCCOCCOCCOC(=O)C4(C(=O)OCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C22C1=C9C7=C1C23C2=C3C1=C5C1=C5C3=C3C7=C5C5=C9C1=C6C1=C8C4=C4C1=C9C1=C5C5=C7C6=C7C5=C5C1=C4C%10=C5C1=C7C(=C4C6=C3C2=C4%13)C%12=C1%11 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1152.12677620 90 4 0 4 0 0 0 0 1 -1