(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one

C33H58O7Si2 — CID 155931121

IUPAC(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@]2(C)C[C@@H]3O[C@@H]3[C@@](C)(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C33H58O7Si2/c1-14-42(15-2,16-3)40-22-17-31(10)18-23-26(36-23)32(11,35)25(31)27-33(38-28(34)37-27)19-21(20(4)24(22)30(33,8)9)39-41(12,13)29(5,6)7/h21-23,25-27,35H,14-19H2,1-13H3/t21-,22-,23-,25-,26-,27-,31+,32-,33+/m0/s1
InChIKeyXHONASQZLHLABT-MDQUEALCSA-N
MW622.99 g/mol
LogP7.74
Rot. Bonds7

About (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one

(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one (PubChem CID 155931121) has the molecular formula C33H58O7Si2 and a molecular weight of 622.99 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one
PubChem CID155931121
Molecular FormulaC33H58O7Si2
Molecular Weight622.99 g/mol
Exact Mass622.37
IUPAC Name(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@]2(C)C[C@@H]3O[C@@H]3[C@@](C)(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C
InChIInChI=1S/C33H58O7Si2/c1-14-42(15-2,16-3)40-22-17-31(10)18-23-26(36-23)32(11,35)25(31)27-33(38-28(34)37-27)19-21(20(4)24(22)30(33,8)9)39-41(12,13)29(5,6)7/h21-23,25-27,35H,14-19H2,1-13H3/t21-,22-,23-,25-,26-,27-,31+,32-,33+/m0/s1
InChIKeyXHONASQZLHLABT-MDQUEALCSA-N
XLogP7.74
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.99
LogP ≤ 57.74
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one?
The IUPAC name of (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one (CID 155931121) is (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one.
What is the SMILES notation for (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one?
The canonical SMILES for (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one is CC[Si](CC)(CC)O[C@H]1C[C@]2(C)C[C@@H]3O[C@@H]3[C@@](C)(O)[C@H]2[C@@H]2OC(=O)O[C@]23C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C1C3(C)C.
What is the InChIKey of (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one?
The InChIKey is XHONASQZLHLABT-MDQUEALCSA-N. The full InChI is InChI=1S/C33H58O7Si2/c1-14-42(15-2,16-3)40-22-17-31(10)18-23-26(36-23)32(11,35)25(31)27-33(38-28(34)37-27)19-21(20(4)24(22)30(33,8)9)39-41(12,13)29(5,6)7/h21-23,25-27,35H,14-19H2,1-13H3/t21-,22-,23-,25-,26-,27-,31+,32-,33+/m0/s1.
What are the key properties of (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one?
(1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one has a molecular weight of 622.99 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S,10S,12S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-7,12,16,19,19-pentamethyl-14-triethylsilyloxy-2,4,9-trioxapentacyclo[13.3.1.01,5.06,12.08,10]nonadec-15-en-3-one is sourced from PubChem (CID 155931121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).