(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C146H270N2O21SSi7 — CID 158816000

IUPAC(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2O)[C@@H](CCO)C1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)[C@@H](O)C1CCC2=O.Cc1ccc(S(=O)(=O)NN=C2CCC3[C@H](O)C([C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCO[Si](C)(C)C(C)(C)C)CC[C@]23C)cc1
InChIInChI=1S/C38H68N2O5SSi2.C31H60O4Si2.C31H60O3Si2.C27H50O5Si.C19H32O4/c1-27-14-16-30(17-15-27)46(42,43)40-39-33-19-18-31-34(41)32(21-24-38(31,33)9)37(8)23-20-29(45-48(12,13)36(5,6)7)26-28(37)22-25-44-47(10,11)35(2,3)4;1-28(2,3)36(9,10)34-20-17-22-21-23(35-37(11,12)29(4,5)6)15-18-30(22,7)25-16-19-31(8)24(27(25)33)13-14-26(31)32;1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32;1-24(2,3)33(6,7)32-20-8-12-25(4,19(18-20)11-15-28)21-9-13-26(5)22(23(21)29)10-14-27(26)30-16-17-31-27;1-18(8-5-13(21)11-12(18)7-10-20)15-6-9-19(2)14(17(15)23)3-4-16(19)22/h14-17,28-29,31-32,34,40-41H,18-26H2,1-13H3;22-25,27,33H,13-21H2,1-12H3;13,18,23-27,32H,14-17,19-22H2,1-12H3;19-23,28-29H,8-18H2,1-7H3;12-15,17,20-21,23H,3-11H2,1-2H3/t28-,29-,31?,32?,34-,37-,38-;22-,23-,24?,25?,27-,30-,31-;23-,24-,25?,26?,27-,30-,31-;19-,20-,21?,22?,23+,25-,26-;12-,13-,14?,15?,17-,18-,19-/m00000/s1
InChIKeyIVGSURUXOLAZGT-VEGGGPJOSA-N
MW2618.43 g/mol
LogP34.51
Rot. Bonds32

About (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 158816000) has the molecular formula C146H270N2O21SSi7 and a molecular weight of 2618.43 g/mol. Its IUPAC name is (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID158816000
Molecular FormulaC146H270N2O21SSi7
Molecular Weight2618.43 g/mol
Exact Mass2615.82
IUPAC Name(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2O)[C@@H](CCO)C1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)[C@@H](O)C1CCC2=O.Cc1ccc(S(=O)(=O)NN=C2CCC3[C@H](O)C([C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCO[Si](C)(C)C(C)(C)C)CC[C@]23C)cc1
InChIInChI=1S/C38H68N2O5SSi2.C31H60O4Si2.C31H60O3Si2.C27H50O5Si.C19H32O4/c1-27-14-16-30(17-15-27)46(42,43)40-39-33-19-18-31-34(41)32(21-24-38(31,33)9)37(8)23-20-29(45-48(12,13)36(5,6)7)26-28(37)22-25-44-47(10,11)35(2,3)4;1-28(2,3)36(9,10)34-20-17-22-21-23(35-37(11,12)29(4,5)6)15-18-30(22,7)25-16-19-31(8)24(27(25)33)13-14-26(31)32;1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32;1-24(2,3)33(6,7)32-20-8-12-25(4,19(18-20)11-15-28)21-9-13-26(5)22(23(21)29)10-14-27(26)30-16-17-31-27;1-18(8-5-13(21)11-12(18)7-10-20)15-6-9-19(2)14(17(15)23)3-4-16(19)22/h14-17,28-29,31-32,34,40-41H,18-26H2,1-13H3;22-25,27,33H,13-21H2,1-12H3;13,18,23-27,32H,14-17,19-22H2,1-12H3;19-23,28-29H,8-18H2,1-7H3;12-15,17,20-21,23H,3-11H2,1-2H3/t28-,29-,31?,32?,34-,37-,38-;22-,23-,24?,25?,27-,30-,31-;23-,24-,25?,26?,27-,30-,31-;19-,20-,21?,22?,23+,25-,26-;12-,13-,14?,15?,17-,18-,19-/m00000/s1
InChIKeyIVGSURUXOLAZGT-VEGGGPJOSA-N
XLogP34.51
TPSA337.58 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002618.43
LogP ≤ 534.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 158816000) is (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)OCC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)C1CC[C@]2(C)C=CCC2[C@@H]1O.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2O)[C@@H](CCO)C1.C[C@]12CCC([C@@]3(C)CC[C@H](O)C[C@@H]3CCO)[C@@H](O)C1CCC2=O.Cc1ccc(S(=O)(=O)NN=C2CCC3[C@H](O)C([C@@]4(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCO[Si](C)(C)C(C)(C)C)CC[C@]23C)cc1.
What is the InChIKey of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is IVGSURUXOLAZGT-VEGGGPJOSA-N. The full InChI is InChI=1S/C38H68N2O5SSi2.C31H60O4Si2.C31H60O3Si2.C27H50O5Si.C19H32O4/c1-27-14-16-30(17-15-27)46(42,43)40-39-33-19-18-31-34(41)32(21-24-38(31,33)9)37(8)23-20-29(45-48(12,13)36(5,6)7)26-28(37)22-25-44-47(10,11)35(2,3)4;1-28(2,3)36(9,10)34-20-17-22-21-23(35-37(11,12)29(4,5)6)15-18-30(22,7)25-16-19-31(8)24(27(25)33)13-14-26(31)32;1-28(2,3)35(9,10)33-21-17-23-22-24(34-36(11,12)29(4,5)6)15-20-31(23,8)26-16-19-30(7)18-13-14-25(30)27(26)32;1-24(2,3)33(6,7)32-20-8-12-25(4,19(18-20)11-15-28)21-9-13-26(5)22(23(21)29)10-14-27(26)30-16-17-31-27;1-18(8-5-13(21)11-12(18)7-10-20)15-6-9-19(2)14(17(15)23)3-4-16(19)22/h14-17,28-29,31-32,34,40-41H,18-26H2,1-13H3;22-25,27,33H,13-21H2,1-12H3;13,18,23-27,32H,14-17,19-22H2,1-12H3;19-23,28-29H,8-18H2,1-7H3;12-15,17,20-21,23H,3-11H2,1-2H3/t28-,29-,31?,32?,34-,37-,38-;22-,23-,24?,25?,27-,30-,31-;23-,24-,25?,26?,27-,30-,31-;19-,20-,21?,22?,23+,25-,26-;12-,13-,14?,15?,17-,18-,19-/m00000/s1.
What are the key properties of (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 2618.43 g/mol, XLogP of 34.51, 32 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aR)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol;(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;N-[[(4R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]amino]-4-methylbenzenesulfonamide;(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol;(4R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 158816000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).