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

C31H46O11Si — CID 164672321

IUPAC[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-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@]34C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C31H46O11Si/c1-10-43(11-2,12-3)42-20-13-21-30(15-37-21,40-18(6)33)24-26-31(41-27(36)39-26)14-19(34)16(4)22(28(31,7)8)23(38-17(5)32)25(35)29(20,24)9/h19-21,23-24,26,34H,10-15H2,1-9H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyUURYJIVYZAWXOJ-VHLOTGQHSA-N
MW622.78 g/mol
LogP4.00
Rot. Bonds7

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

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (PubChem CID 164672321) has the molecular formula C31H46O11Si and a molecular weight of 622.78 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
PubChem CID164672321
Molecular FormulaC31H46O11Si
Molecular Weight622.78 g/mol
Exact Mass622.28
IUPAC Name[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-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@]34C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C31H46O11Si/c1-10-43(11-2,12-3)42-20-13-21-30(15-37-21,40-18(6)33)24-26-31(41-27(36)39-26)14-19(34)16(4)22(28(31,7)8)23(38-17(5)32)25(35)29(20,24)9/h19-21,23-24,26,34H,10-15H2,1-9H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyUURYJIVYZAWXOJ-VHLOTGQHSA-N
XLogP4.00
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-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,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?
The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate (CID 164672321) is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-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@]34C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?
The InChIKey is UURYJIVYZAWXOJ-VHLOTGQHSA-N. The full InChI is InChI=1S/C31H46O11Si/c1-10-43(11-2,12-3)42-20-13-21-30(15-37-21,40-18(6)33)24-26-31(41-27(36)39-26)14-19(34)16(4)22(28(31,7)8)23(38-17(5)32)25(35)29(20,24)9/h19-21,23-24,26,34H,10-15H2,1-9H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate?
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate has a molecular weight of 622.78 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate is sourced from PubChem (CID 164672321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).