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3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000018300001A3468C183060C183060C000000015400001A00000000000E14A098020208C0000400880200D00800020000200000008801000088192036881010A2200025A0000E8807C8E8FC8FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C102H60O18/c1-91(2)115-25-13-7-19-109-85(103)100-89(107)113-23-11-17-29-27(117-93(5,6)119-29)15-9-21-111-87(105)102-90(108)114-24-12-18-30-26(116-92(3,4)120-30)14-8-20-110-86(104)101(88(106)112-22-10-16-28(25)118-91)95-74-56-47-38-32-35-31-34-33-36(32)42-48-39(33)43-49-40(34)46-37(31)44-50(41(35)47)59(74)65-52(44)61-55(46)73-58(49)64-54(43)63-57(48)75-60-51(42)45(38)53-62(56)77(95)68-72-83-70-67(80(65)98(83,95)101)76(61)94(73,100)97(100)79(64)69-71(82(70)97)84(72)99(102,81(68)66(53)60)96(75,102)78(63)69/h25-30H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,94?,95?,96?,97?,98?,99?,100?,101?,102?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URBVBXXQRACHSY-GDLPDFLOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1573.38131990 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C102H60O18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1573.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(OC2CCCOC(=O)C34C(=O)OCCCC5C(CCCOC(=O)C67C(=O)OCCCC8C(CCCOC(=O)C9(C(=O)OCCCC2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C%13C67C6=C7C%15=C%15C%16=C%17C%18=C%19C%15=C%14C%14=C%12C%12=C%11C1=C1C%11=C%12C(=C%19%14)C%12=C%18C%14=C%17C%15=C%17C33C44C%18=C%19C%17=C%14C(=C%12%11)C%19=C1C2=C%18C(=C9%10)C4=C%13C6=C3C%15=C%167)OC(O8)(C)C)OC(O5)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(O[C@@H]2CCCOC(=O)C34C(=O)OCCC[C@@H]5[C@@H](CCCOC(=O)C67C(=O)OCCC[C@@H]8[C@@H](CCCOC(=O)C9(C(=O)OCCC[C@H]2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C%13C67C6=C7C%15=C%15C%16=C%17C%18=C%19C%15=C%14C%14=C%12C%12=C%11C1=C1C%11=C%12C(=C%19%14)C%12=C%18C%14=C%17C%15=C%17C33C44C%18=C%19C%17=C%14C(=C%12%11)C%19=C1C2=C%18C(=C9%10)C4=C%13C6=C3C%15=C%167)OC(O8)(C)C)OC(O5)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 213 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1572.37796506 120 15 6 9 0 0 0 0 1 -1