[(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

C38H52O7Si — CID 24786345

IUPAC[(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
SMILESCC[Si](CC)(CC)O[C@]12C(=O)[C@]3(O)CO[C@H]1O[C@H]1[C@H]2C(=CC[C@@H]2C4=C(C(C)C)CC[C@]4(C)CC[C@]21C)[C@@H]3OC(=O)c1ccccc1
InChIInChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-29-26-16-17-27-28-25(23(4)5)18-19-35(28,6)20-21-36(27,7)31(29)44-34(38)42-22-37(41,33(38)40)30(26)43-32(39)24-14-12-11-13-15-24/h11-16,23,27,29-31,34,41H,8-10,17-22H2,1-7H3/t27-,29-,30+,31+,34+,35-,36-,37+,38-/m1/s1
InChIKeyGURHGYGXUGZMFD-XOAYKRNJSA-N
MW648.91 g/mol
LogP7.16
Rot. Bonds8

About [(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

[(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 (PubChem CID 24786345) has the molecular formula C38H52O7Si and a molecular weight of 648.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24786345
Molecular FormulaC38H52O7Si
Molecular Weight648.91 g/mol
Exact Mass648.35
IUPAC Name[(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
SMILESCC[Si](CC)(CC)O[C@]12C(=O)[C@]3(O)CO[C@H]1O[C@H]1[C@H]2C(=CC[C@@H]2C4=C(C(C)C)CC[C@]4(C)CC[C@]21C)[C@@H]3OC(=O)c1ccccc1
InChIInChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-29-26-16-17-27-28-25(23(4)5)18-19-35(28,6)20-21-36(27,7)31(29)44-34(38)42-22-37(41,33(38)40)30(26)43-32(39)24-14-12-11-13-15-24/h11-16,23,27,29-31,34,41H,8-10,17-22H2,1-7H3/t27-,29-,30+,31+,34+,35-,36-,37+,38-/m1/s1
InChIKeyGURHGYGXUGZMFD-XOAYKRNJSA-N
XLogP7.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[Si](CC)(CC)O[C@]12C(=O)[C@]3(O)CO[C@H]1O[C@H]1[C@H]2C(=CC[C@@H]2C4=C(C(C)C)CC[C@]4(C)CC[C@]21C)[C@@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is GURHGYGXUGZMFD-XOAYKRNJSA-N. The full InChI is InChI=1S/C38H52O7Si/c1-8-46(9-2,10-3)45-38-29-26-16-17-27-28-25(23(4)5)18-19-35(28,6)20-21-36(27,7)31(29)44-34(38)42-22-37(41,33(38)40)30(26)43-32(39)24-14-12-11-13-15-24/h11-16,23,27,29-31,34,41H,8-10,17-22H2,1-7H3/t27-,29-,30+,31+,34+,35-,36-,37+,38-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 648.91 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24786345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).