propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C55H99NO10Si2 — CID 101407416

IUPACpropyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC=C(CC(O)C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCCC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C55H99NO10Si2/c1-17-29-61-53(59)56-36-41(9)31-45(13)55(56)35-49(66-68(21-5,22-6)23-7)51(64-55)48(65-67(18-2,19-3)20-4)33-40(8)32-47(57)34-44(12)50(63-39-60-38-46-27-25-24-26-28-46)43(11)30-42(10)37-62-52(58)54(14,15)16/h24-28,40-43,45,47-51,57H,12,17-23,29-39H2,1-11,13-16H3/t40-,41-,42-,43+,45+,47?,48-,49-,50+,51-,55+/m1/s1
InChIKeyWYCROEZAULBZEL-AJXYKBPASA-N
MW990.57 g/mol
LogP13.31
Rot. Bonds30

About propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 101407416) has the molecular formula C55H99NO10Si2 and a molecular weight of 990.57 g/mol. Its IUPAC name is propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Namepropyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID101407416
Molecular FormulaC55H99NO10Si2
Molecular Weight990.57 g/mol
Exact Mass989.68
IUPAC Namepropyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC=C(CC(O)C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCCC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C55H99NO10Si2/c1-17-29-61-53(59)56-36-41(9)31-45(13)55(56)35-49(66-68(21-5,22-6)23-7)51(64-55)48(65-67(18-2,19-3)20-4)33-40(8)32-47(57)34-44(12)50(63-39-60-38-46-27-25-24-26-28-46)43(11)30-42(10)37-62-52(58)54(14,15)16/h24-28,40-43,45,47-51,57H,12,17-23,29-39H2,1-11,13-16H3/t40-,41-,42-,43+,45+,47?,48-,49-,50+,51-,55+/m1/s1
InChIKeyWYCROEZAULBZEL-AJXYKBPASA-N
XLogP13.31
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.57
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Related Compounds

2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15940874
benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-triethylsilylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 102595265
[(3R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-[(2R)-2-[3-(1,3-dioxolan-2-yl)propyl-phenylmethoxycarbonylamino]heptyl]-4-hydroxypiperidin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
CID 134845157
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
CID 134969703
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301086
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301087
benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 146164262
benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 146164263
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682216
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 164682220
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682221
benzyl (2R,3R,4R,5R)-2-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682223

Frequently Asked Questions

What is the IUPAC name of propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 101407416) is propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is C=C(CC(O)C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCCC)[C@@H](OCOCc1ccccc1)[C@@H](C)C[C@@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is WYCROEZAULBZEL-AJXYKBPASA-N. The full InChI is InChI=1S/C55H99NO10Si2/c1-17-29-61-53(59)56-36-41(9)31-45(13)55(56)35-49(66-68(21-5,22-6)23-7)51(64-55)48(65-67(18-2,19-3)20-4)33-40(8)32-47(57)34-44(12)50(63-39-60-38-46-27-25-24-26-28-46)43(11)30-42(10)37-62-52(58)54(14,15)16/h24-28,40-43,45,47-51,57H,12,17-23,29-39H2,1-11,13-16H3/t40-,41-,42-,43+,45+,47?,48-,49-,50+,51-,55+/m1/s1.
What are the key properties of propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 990.57 g/mol, XLogP of 13.31, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 101407416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).