[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride

C155H225Br5ClFMnO16Si2 — CID 161218845

IUPAC[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride
SMILESC#CC[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.C=C(CO)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(CO)[C@H](c1ccccc1)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(COC(=O)C(C)(C)C)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.CC(C)(C)C(=O)Cl.F.O=[Mn]=O
InChIInChI=1S/C30H43BrO3.2C25H31BrO2.2C25H35BrO2.C20H40O2Si2.C5H9ClO.FH.Mn.2O/c1-20(24-14-15-25-23(18-31)13-10-16-30(24,25)6)17-26(32)27(22-11-8-7-9-12-22)21(2)19-34-28(33)29(3,4)5;2*1-16(20-11-12-21-19(15-26)10-7-13-25(20,21)3)14-22-23(17(2)24(27)28-22)18-8-5-4-6-9-18;2*1-17(21-11-12-22-20(15-26)10-7-13-25(21,22)3)14-23(28)24(18(2)16-27)19-8-5-4-6-9-19;1-13-15-18(22-24(11,12)20(6,7)8)16-17(14-2)21-23(9,10)19(3,4)5;1-5(2,3)4(6)7;;;;/h7-9,11-12,18,20,24-27,32H,2,10,13-17,19H2,1,3-6H3;2*4-6,8-9,15-16,20-23H,2,7,10-14H2,1,3H3;2*4-6,8-9,15,17,21-24,27-28H,2,7,10-14,16H2,1,3H3;1,14,17-18H,2,15-16H2,3-12H3;1-3H3;1H;;;/b23-18+;2*19-15+;2*20-15+;;;;;;/t20-,24-,25+,26+,27-,30-;16-,20-,21+,22+,23-,25-;16-,20-,21+,22-,23-,25-;17-,21-,22+,23+,24-,25-;17-,21-,22+,23-,24-,25-;17-,18-;;;;;/m111111...../s1
InChIKeyWHWSOKKJGYNSMM-CHOMURMDSA-N
MW2909.57 g/mol
LogP41.82
Rot. Bonds38

About [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride

[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride (PubChem CID 161218845) has the molecular formula C155H225Br5ClFMnO16Si2 and a molecular weight of 2909.57 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride
PubChem CID161218845
Molecular FormulaC155H225Br5ClFMnO16Si2
Molecular Weight2909.57 g/mol
Exact Mass2902.13
IUPAC Name[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride
SMILESC#CC[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.C=C(CO)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(CO)[C@H](c1ccccc1)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(COC(=O)C(C)(C)C)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.CC(C)(C)C(=O)Cl.F.O=[Mn]=O
InChIInChI=1S/C30H43BrO3.2C25H31BrO2.2C25H35BrO2.C20H40O2Si2.C5H9ClO.FH.Mn.2O/c1-20(24-14-15-25-23(18-31)13-10-16-30(24,25)6)17-26(32)27(22-11-8-7-9-12-22)21(2)19-34-28(33)29(3,4)5;2*1-16(20-11-12-21-19(15-26)10-7-13-25(20,21)3)14-22-23(17(2)24(27)28-22)18-8-5-4-6-9-18;2*1-17(21-11-12-22-20(15-26)10-7-13-25(21,22)3)14-23(28)24(18(2)16-27)19-8-5-4-6-9-19;1-13-15-18(22-24(11,12)20(6,7)8)16-17(14-2)21-23(9,10)19(3,4)5;1-5(2,3)4(6)7;;;;/h7-9,11-12,18,20,24-27,32H,2,10,13-17,19H2,1,3-6H3;2*4-6,8-9,15-16,20-23H,2,7,10-14H2,1,3H3;2*4-6,8-9,15,17,21-24,27-28H,2,7,10-14,16H2,1,3H3;1,14,17-18H,2,15-16H2,3-12H3;1-3H3;1H;;;/b23-18+;2*19-15+;2*20-15+;;;;;;/t20-,24-,25+,26+,27-,30-;16-,20-,21+,22+,23-,25-;16-,20-,21+,22-,23-,25-;17-,21-,22+,23+,24-,25-;17-,21-,22+,23-,24-,25-;17-,18-;;;;;/m111111...../s1
InChIKeyWHWSOKKJGYNSMM-CHOMURMDSA-N
XLogP41.82
TPSA249.72 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002909.57
LogP ≤ 541.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride?
The IUPAC name of [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride (CID 161218845) is [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride.
What is the SMILES notation for [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride?
The canonical SMILES for [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride is C#CC[C@H](C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.C=C(CO)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(CO)[C@H](c1ccccc1)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C(COC(=O)C(C)(C)C)[C@H](c1ccccc1)[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.C=C1C(=O)O[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/Br)CCC[C@]23C)[C@H]1c1ccccc1.CC(C)(C)C(=O)Cl.F.O=[Mn]=O.
What is the InChIKey of [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride?
The InChIKey is WHWSOKKJGYNSMM-CHOMURMDSA-N. The full InChI is InChI=1S/C30H43BrO3.2C25H31BrO2.2C25H35BrO2.C20H40O2Si2.C5H9ClO.FH.Mn.2O/c1-20(24-14-15-25-23(18-31)13-10-16-30(24,25)6)17-26(32)27(22-11-8-7-9-12-22)21(2)19-34-28(33)29(3,4)5;2*1-16(20-11-12-21-19(15-26)10-7-13-25(20,21)3)14-22-23(17(2)24(27)28-22)18-8-5-4-6-9-18;2*1-17(21-11-12-22-20(15-26)10-7-13-25(21,22)3)14-23(28)24(18(2)16-27)19-8-5-4-6-9-19;1-13-15-18(22-24(11,12)20(6,7)8)16-17(14-2)21-23(9,10)19(3,4)5;1-5(2,3)4(6)7;;;;/h7-9,11-12,18,20,24-27,32H,2,10,13-17,19H2,1,3-6H3;2*4-6,8-9,15-16,20-23H,2,7,10-14H2,1,3H3;2*4-6,8-9,15,17,21-24,27-28H,2,7,10-14,16H2,1,3H3;1,14,17-18H,2,15-16H2,3-12H3;1-3H3;1H;;;/b23-18+;2*19-15+;2*20-15+;;;;;;/t20-,24-,25+,26+,27-,30-;16-,20-,21+,22+,23-,25-;16-,20-,21+,22-,23-,25-;17-,21-,22+,23+,24-,25-;17-,21-,22+,23-,24-,25-;17-,18-;;;;;/m111111...../s1.
What are the key properties of [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride?
[(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride has a molecular weight of 2909.57 g/mol, XLogP of 41.82, 38 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-hydroxy-2-methylidene-3-phenylheptyl] 2,2-dimethylpropanoate;(3S,4R,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-phenylheptane-1,4-diol;(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;(4S,5S)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one;tert-butyl-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-dimethylsilane;2,2-dimethylpropanoyl chloride;dioxomanganese;hydrofluoride is sourced from PubChem (CID 161218845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).