[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one

C189H310O27Si7 — CID 161025688

IUPAC[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)OC3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.CC(C)(C)[Si](OCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H70O5Si2.C36H52O4Si.C28H52O5Si.C27H46O5Si.C27H46O4Si.C27H44O4Si/c1-40(2,3)50(9,10)49-34-21-25-42(7,38-22-26-43(8)39(37(38)32-45)23-27-44(43)46-29-30-47-44)33(31-34)24-28-48-51(41(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36;1-34(2,3)41(28-12-8-6-9-13-28,29-14-10-7-11-15-29)40-23-20-26-24-27(38)18-21-35(26,4)32-19-22-36(5)31(30(32)25-37)16-17-33(36)39;1-25(2,3)34(6,7)33-21-8-12-26(4,20(18-21)11-15-29)23-9-13-27(5)24(22(23)19-30)10-14-28(27)31-16-17-32-28;1-24(2,3)33(6,7)32-19-8-11-25(4)18(16-19)17-22(28)31-23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27;2*1-24(2,3)32(6,7)31-19-8-11-25(4)18(16-19)17-22(28)23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27/h11-20,33-34,37-39,45H,21-32H2,1-10H3;6-15,26-27,30-32,37-38H,16-25H2,1-5H3;20-24,29-30H,8-19H2,1-7H3;18-21,23H,8-17H2,1-7H3;18-21,23H,8-17H2,1-7H3;17,19-21,23H,8-16H2,1-7H3/t33-,34-,37+,38?,39?,42-,43-;26-,27-,30-,31?,32?,35-,36-;20-,21-,22+,23?,24?,26-,27-;2*18?,19-,20?,21?,23?,25-,26-;19-,20?,21?,23?,25-,26-/m000000/s1
InChIKeyTYYDIODWBIPJOJ-YHSJJOLYSA-N
MW3211.13 g/mol
LogP39.87
Rot. Bonds30

About [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one

[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one (PubChem CID 161025688) has the molecular formula C189H310O27Si7 and a molecular weight of 3211.13 g/mol. Its IUPAC name is [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one.

Molecular Properties

Compound Name[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one
PubChem CID161025688
Molecular FormulaC189H310O27Si7
Molecular Weight3211.13 g/mol
Exact Mass3208.13
IUPAC Name[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)OC3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.CC(C)(C)[Si](OCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H70O5Si2.C36H52O4Si.C28H52O5Si.C27H46O5Si.C27H46O4Si.C27H44O4Si/c1-40(2,3)50(9,10)49-34-21-25-42(7,38-22-26-43(8)39(37(38)32-45)23-27-44(43)46-29-30-47-44)33(31-34)24-28-48-51(41(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36;1-34(2,3)41(28-12-8-6-9-13-28,29-14-10-7-11-15-29)40-23-20-26-24-27(38)18-21-35(26,4)32-19-22-36(5)31(30(32)25-37)16-17-33(36)39;1-25(2,3)34(6,7)33-21-8-12-26(4,20(18-21)11-15-29)23-9-13-27(5)24(22(23)19-30)10-14-28(27)31-16-17-32-28;1-24(2,3)33(6,7)32-19-8-11-25(4)18(16-19)17-22(28)31-23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27;2*1-24(2,3)32(6,7)31-19-8-11-25(4)18(16-19)17-22(28)23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27/h11-20,33-34,37-39,45H,21-32H2,1-10H3;6-15,26-27,30-32,37-38H,16-25H2,1-5H3;20-24,29-30H,8-19H2,1-7H3;18-21,23H,8-17H2,1-7H3;18-21,23H,8-17H2,1-7H3;17,19-21,23H,8-16H2,1-7H3/t33-,34-,37+,38?,39?,42-,43-;26-,27-,30-,31?,32?,35-,36-;20-,21-,22+,23?,24?,26-,27-;2*18?,19-,20?,21?,23?,25-,26-;19-,20?,21?,23?,25-,26-/m000000/s1
InChIKeyTYYDIODWBIPJOJ-YHSJJOLYSA-N
XLogP39.87
TPSA335.57 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003211.13
LogP ≤ 539.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one with MolForge

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Related Compounds

(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-ol
CID 90423366
(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
(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 10209115
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423618
[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
CID 160926472
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
CID 54453194
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopentane-1-carbaldehyde
CID 24854156
acetic acid;(8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 131711428

Frequently Asked Questions

What is the IUPAC name of [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one?
The IUPAC name of [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one (CID 161025688) is [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one.
What is the SMILES notation for [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one?
The canonical SMILES for [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)C3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC(=O)OC3C2CC[C@@]2(C)C3CCC23OCCO3)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CO)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.CC(C)(C)[Si](OCC[C@H]1C[C@@H](O)CC[C@]1(C)C1CC[C@]2(C)C(=O)CCC2[C@@H]1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one?
The InChIKey is TYYDIODWBIPJOJ-YHSJJOLYSA-N. The full InChI is InChI=1S/C44H70O5Si2.C36H52O4Si.C28H52O5Si.C27H46O5Si.C27H46O4Si.C27H44O4Si/c1-40(2,3)50(9,10)49-34-21-25-42(7,38-22-26-43(8)39(37(38)32-45)23-27-44(43)46-29-30-47-44)33(31-34)24-28-48-51(41(4,5)6,35-17-13-11-14-18-35)36-19-15-12-16-20-36;1-34(2,3)41(28-12-8-6-9-13-28,29-14-10-7-11-15-29)40-23-20-26-24-27(38)18-21-35(26,4)32-19-22-36(5)31(30(32)25-37)16-17-33(36)39;1-25(2,3)34(6,7)33-21-8-12-26(4,20(18-21)11-15-29)23-9-13-27(5)24(22(23)19-30)10-14-28(27)31-16-17-32-28;1-24(2,3)33(6,7)32-19-8-11-25(4)18(16-19)17-22(28)31-23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27;2*1-24(2,3)32(6,7)31-19-8-11-25(4)18(16-19)17-22(28)23-20(25)9-12-26(5)21(23)10-13-27(26)29-14-15-30-27/h11-20,33-34,37-39,45H,21-32H2,1-10H3;6-15,26-27,30-32,37-38H,16-25H2,1-5H3;20-24,29-30H,8-19H2,1-7H3;18-21,23H,8-17H2,1-7H3;18-21,23H,8-17H2,1-7H3;17,19-21,23H,8-16H2,1-7H3/t33-,34-,37+,38?,39?,42-,43-;26-,27-,30-,31?,32?,35-,36-;20-,21-,22+,23?,24?,26-,27-;2*18?,19-,20?,21?,23?,25-,26-;19-,20?,21?,23?,25-,26-/m000000/s1.
What are the key properties of [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one?
[(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one has a molecular weight of 3211.13 g/mol, XLogP of 39.87, 30 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,7'aS)-5'-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol;(4R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;2-[(1S,2S,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]ethanol;(3'S,10'R,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(3'S,10'S,13'S)-3'-[tert-butyl(dimethyl)silyl]oxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-one;(2'S,5'S,16'S)-5'-[tert-butyl(dimethyl)silyl]oxy-2',16'-dimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-9'-one is sourced from PubChem (CID 161025688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).