2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium

C82H143O12PdSi4- — CID 159043202

IUPAC2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCOC(C)=O.[CH3-].[H][H].[Pd]
InChIInChI=1S/C42H68O5Si2.C35H62O5Si2.C4H8O2.CH3.Pd.H2/c1-12-13-15-22-34(46-48(8,9)41(2,3)4)24-25-35-36-26-32-21-18-23-38(44-30-40(43)45-29-31-19-16-14-17-20-31)37(32)27-33(36)28-39(35)47-49(10,11)42(5,6)7;1-12-13-14-17-27(39-41(8,9)34(2,3)4)19-20-28-29-21-25-16-15-18-31(38-24-33(36)37)30(25)22-26(29)23-32(28)40-42(10,11)35(5,6)7;1-3-6-4(2)5;;;/h14,16-21,23,33-36,39H,12-13,15,22,24-30H2,1-11H3;15-16,18,26-29,32H,12-14,17,19-24H2,1-11H3,(H,36,37);3H2,1-2H3;1H3;;1H/q;;;-1;;/t33-,34-,35+,36-,39+;26-,27-,28+,29-,32+;;;;/m00..../s1
InChIKeyLHEZDVWBLTYYOL-CFEHWCJKSA-N
MW1539.80 g/mol
LogP22.21
Rot. Bonds31

About 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium

2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium (PubChem CID 159043202) has the molecular formula C82H143O12PdSi4- and a molecular weight of 1539.80 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium
PubChem CID159043202
Molecular FormulaC82H143O12PdSi4-
Molecular Weight1539.80 g/mol
Exact Mass1537.87
IUPAC Name2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCOC(C)=O.[CH3-].[H][H].[Pd]
InChIInChI=1S/C42H68O5Si2.C35H62O5Si2.C4H8O2.CH3.Pd.H2/c1-12-13-15-22-34(46-48(8,9)41(2,3)4)24-25-35-36-26-32-21-18-23-38(44-30-40(43)45-29-31-19-16-14-17-20-31)37(32)27-33(36)28-39(35)47-49(10,11)42(5,6)7;1-12-13-14-17-27(39-41(8,9)34(2,3)4)19-20-28-29-21-25-16-15-18-31(38-24-33(36)37)30(25)22-26(29)23-32(28)40-42(10,11)35(5,6)7;1-3-6-4(2)5;;;/h14,16-21,23,33-36,39H,12-13,15,22,24-30H2,1-11H3;15-16,18,26-29,32H,12-14,17,19-24H2,1-11H3,(H,36,37);3H2,1-2H3;1H3;;1H/q;;;-1;;/t33-,34-,35+,36-,39+;26-,27-,28+,29-,32+;;;;/m00..../s1
InChIKeyLHEZDVWBLTYYOL-CFEHWCJKSA-N
XLogP22.21
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.80
LogP ≤ 522.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium with MolForge

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Related Compounds

benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate
CID 91437422
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 156625857
2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-methylsulfonylacetamide;methane
CID 157231065
2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138726545
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 134170314
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;benzyl 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl 3-[1-[2-hydroxy-5-(2-oxo-2-phenylmethoxyethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-ylperoxy]-3-iminopropanoate;tert-butyl-chloro-dimethylsilane;ethanol;1H-imidazole;methane;1-methyl-4-nitrobenzene;molecular hydrogen;hydrochloride
CID 158854493
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
CID 160701818
CID 160701818
benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 159670521
2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetic acid;benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate;methane
CID 162109591
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 59733205

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium (CID 159043202) is 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.CCOC(C)=O.[CH3-].[H][H].[Pd].
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium?
The InChIKey is LHEZDVWBLTYYOL-CFEHWCJKSA-N. The full InChI is InChI=1S/C42H68O5Si2.C35H62O5Si2.C4H8O2.CH3.Pd.H2/c1-12-13-15-22-34(46-48(8,9)41(2,3)4)24-25-35-36-26-32-21-18-23-38(44-30-40(43)45-29-31-19-16-14-17-20-31)37(32)27-33(36)28-39(35)47-49(10,11)42(5,6)7;1-12-13-14-17-27(39-41(8,9)34(2,3)4)19-20-28-29-21-25-16-15-18-31(38-24-33(36)37)30(25)22-26(29)23-32(28)40-42(10,11)35(5,6)7;1-3-6-4(2)5;;;/h14,16-21,23,33-36,39H,12-13,15,22,24-30H2,1-11H3;15-16,18,26-29,32H,12-14,17,19-24H2,1-11H3,(H,36,37);3H2,1-2H3;1H3;;1H/q;;;-1;;/t33-,34-,35+,36-,39+;26-,27-,28+,29-,32+;;;;/m00..../s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium?
2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium has a molecular weight of 1539.80 g/mol, XLogP of 22.21, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium is sourced from PubChem (CID 159043202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).