[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate

C36H68O6SSi — CID 156687094

IUPAC[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C36H68O6SSi/c1-25(2)14-13-15-26(3)31-16-17-32-30(24-41-43(10,38)39)33(19-21-36(31,32)9)35(8)20-18-29(22-28(35)23-40-27(4)37)42-44(11,12)34(5,6)7/h25-26,28-33H,13-24H2,1-12H3/t26-,28-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKeyPAWNIQCFOHAFMW-ZLHKUBDZSA-N
MW657.09 g/mol
LogP9.24
Rot. Bonds13

About [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate

[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate (PubChem CID 156687094) has the molecular formula C36H68O6SSi and a molecular weight of 657.09 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate
PubChem CID156687094
Molecular FormulaC36H68O6SSi
Molecular Weight657.09 g/mol
Exact Mass656.45
IUPAC Name[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C36H68O6SSi/c1-25(2)14-13-15-26(3)31-16-17-32-30(24-41-43(10,38)39)33(19-21-36(31,32)9)35(8)20-18-29(22-28(35)23-40-27(4)37)42-44(11,12)34(5,6)7/h25-26,28-33H,13-24H2,1-12H3/t26-,28-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKeyPAWNIQCFOHAFMW-ZLHKUBDZSA-N
XLogP9.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.09
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate with MolForge

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Related Compounds

[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methanol
CID 156695387
methyl (4R)-4-[(1R,4S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 58349588
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70824110
methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141478010
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
[(2R)-2-[(3S,5S,8R,9S,10S,13R,14S,15R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 100995819
[(2S)-2-[(3S,8R,9S,10S,13R,14S,15S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 10601697
[(1S,3S,4R)-4-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylsulfonyloxymethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
CID 175352800
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99571551
[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 45050661
(4-iodocyclohexyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10101222

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate?
The IUPAC name of [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate (CID 156687094) is [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate?
The InChIKey is PAWNIQCFOHAFMW-ZLHKUBDZSA-N. The full InChI is InChI=1S/C36H68O6SSi/c1-25(2)14-13-15-26(3)31-16-17-32-30(24-41-43(10,38)39)33(19-21-36(31,32)9)35(8)20-18-29(22-28(35)23-40-27(4)37)42-44(11,12)34(5,6)7/h25-26,28-33H,13-24H2,1-12H3/t26-,28-,29+,30+,31-,32+,33+,35+,36-/m1/s1.
What are the key properties of [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate?
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate has a molecular weight of 657.09 g/mol, XLogP of 9.24, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-(methylsulfonyloxymethyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 156687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).