[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate

C39H54O7Si — CID 134844889

IUPAC[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@]12C(=O)[C@H](OC(=O)c3ccccc3)CO[C@H]1O[C@@H]1[C@]3(C)CC[C@@]4(C)CCC(C(C)C)=C4[C@H]3CC=C(C=O)[C@]12C
InChIInChI=1S/C39H54O7Si/c1-9-47(10-2,11-3)46-39-32(41)30(44-33(42)26-15-13-12-14-16-26)24-43-35(39)45-34-37(7)22-21-36(6)20-19-28(25(4)5)31(36)29(37)18-17-27(23-40)38(34,39)8/h12-17,23,25,29-30,34-35H,9-11,18-22,24H2,1-8H3/t29-,30-,34-,35+,36-,37-,38-,39-/m1/s1
InChIKeyNTGMQSHRBMTFBV-CMIJYRHFSA-N
MW662.94 g/mol
LogP8.00
Rot. Bonds9

About [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate

[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate (PubChem CID 134844889) has the molecular formula C39H54O7Si and a molecular weight of 662.94 g/mol. Its IUPAC name is [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate
PubChem CID134844889
Molecular FormulaC39H54O7Si
Molecular Weight662.94 g/mol
Exact Mass662.36
IUPAC Name[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@]12C(=O)[C@H](OC(=O)c3ccccc3)CO[C@H]1O[C@@H]1[C@]3(C)CC[C@@]4(C)CCC(C(C)C)=C4[C@H]3CC=C(C=O)[C@]12C
InChIInChI=1S/C39H54O7Si/c1-9-47(10-2,11-3)46-39-32(41)30(44-33(42)26-15-13-12-14-16-26)24-43-35(39)45-34-37(7)22-21-36(6)20-19-28(25(4)5)31(36)29(37)18-17-27(23-40)38(34,39)8/h12-17,23,25,29-30,34-35H,9-11,18-22,24H2,1-8H3/t29-,30-,34-,35+,36-,37-,38-,39-/m1/s1
InChIKeyNTGMQSHRBMTFBV-CMIJYRHFSA-N
XLogP8.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate with MolForge

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Related Compounds

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CID 10887067
[(4R,9R,12R,13S,15S,18S,20S,21R,22S)-18-hydroxy-9,12-dimethyl-19-oxo-6-propan-2-yl-20-triethylsilyloxy-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] benzoate
CID 24786345
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CID 129626381
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
(1S,4S,6R,7R,8S,10S,11E)-1-benzoyloxy-11-ethylidene-6-methyl-9-oxo-8-triethylsilyloxy-3,5-dioxatricyclo[5.2.2.04,8]undecan-10-olate
CID 134940702
(1R,2S,4S,9R,10R,14R,19R)-7-benzoyloxy-11-formyl-1,19-dimethyl-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-7,11,15-trien-8-olate
CID 134940705
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12-hydroxy-6-[(1S,3S,5S)-3-methoxy-6-methyl-2-oxabicyclo[3.2.1]oct-6-en-7-yl]-6-methyl-7-oxo-4-phenylmethoxy-14-triethylsilyloxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
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[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
CID 10580716
[(1S,2S,3S,4S,6R,9S)-6-acetyloxy-1-hydroxy-4,8,11,11-tetramethyl-5-oxo-3-[(3R)-5-oxo-3-(phenylmethoxymethoxy)pent-1-en-2-yl]-9-tri(propan-2-yl)silyloxy-2-bicyclo[5.3.1]undec-7-enyl] benzoate
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tert-butyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
CID 11569633
methyl (1'S,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
CID 11626750
tert-butyl (1'R,3'aS,9'aR)-5,5-dimethyl-1'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-9'-oxospiro[1,3-dioxane-2,4'-3a,9a-dihydro-3H-benzo[f][2]benzofuran]-1'-carboxylate
CID 11684787

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate?
The IUPAC name of [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate (CID 134844889) is [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate.
What is the SMILES notation for [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate?
The canonical SMILES for [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate is CC[Si](CC)(CC)O[C@]12C(=O)[C@H](OC(=O)c3ccccc3)CO[C@H]1O[C@@H]1[C@]3(C)CC[C@@]4(C)CCC(C(C)C)=C4[C@H]3CC=C(C=O)[C@]12C.
What is the InChIKey of [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate?
The InChIKey is NTGMQSHRBMTFBV-CMIJYRHFSA-N. The full InChI is InChI=1S/C39H54O7Si/c1-9-47(10-2,11-3)46-39-32(41)30(44-33(42)26-15-13-12-14-16-26)24-43-35(39)45-34-37(7)22-21-36(6)20-19-28(25(4)5)31(36)29(37)18-17-27(23-40)38(34,39)8/h12-17,23,25,29-30,34-35H,9-11,18-22,24H2,1-8H3/t29-,30-,34-,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate?
[(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate has a molecular weight of 662.94 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,7R,9S,10R,14R,19R)-11-formyl-1,10,19-trimethyl-8-oxo-16-propan-2-yl-9-triethylsilyloxy-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] benzoate is sourced from PubChem (CID 134844889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).