[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C29H42O10Si — CID 10907986

IUPAC[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C29H42O10Si/c1-9-40(10-2,11-3)39-18-12-19-28(14-35-19,37-16(5)30)22-24-29(38-25(34)36-24)13-17(31)15(4)20(26(29,6)7)21(32)23(33)27(18,22)8/h18-19,21-22,24,32H,9-14H2,1-8H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKeyOCHOEUUZHQCWIW-RIFKXWPOSA-N
MW578.73 g/mol
LogP3.64
Rot. Bonds6

About [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 10907986) has the molecular formula C29H42O10Si and a molecular weight of 578.73 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
PubChem CID10907986
Molecular FormulaC29H42O10Si
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C29H42O10Si/c1-9-40(10-2,11-3)39-18-12-19-28(14-35-19,37-16(5)30)22-24-29(38-25(34)36-24)13-17(31)15(4)20(26(29,6)7)21(32)23(33)27(18,22)8/h18-19,21-22,24,32H,9-14H2,1-8H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
InChIKeyOCHOEUUZHQCWIW-RIFKXWPOSA-N
XLogP3.64
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 10907986) is [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CC(=O)C(C)=C([C@@H](O)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
The InChIKey is OCHOEUUZHQCWIW-RIFKXWPOSA-N. The full InChI is InChI=1S/C29H42O10Si/c1-9-40(10-2,11-3)39-18-12-19-28(14-35-19,37-16(5)30)22-24-29(38-25(34)36-24)13-17(31)15(4)20(26(29,6)7)21(32)23(33)27(18,22)8/h18-19,21-22,24,32H,9-14H2,1-8H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?
[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 578.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 10907986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).