[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate

C31H54O7Si — CID 10973802

IUPAC[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)(CCC[C@@]3(C)O)[C@H]3OC(C)(C)O[C@@H]3C(=C1C)C2(C)C
InChIInChI=1S/C31H54O7Si/c1-12-39(13-2,14-3)38-21-18-31(34)26(35-20(5)32)24-29(10,16-15-17-30(24,11)33)25-23(36-28(8,9)37-25)22(19(21)4)27(31,6)7/h21,23-26,33-34H,12-18H2,1-11H3/t21-,23+,24-,25-,26-,29+,30+,31+/m0/s1
InChIKeyAWYQHNKFABVHGK-ADDCNFJHSA-N
MW566.85 g/mol
LogP5.88
Rot. Bonds6

About [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate

[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate (PubChem CID 10973802) has the molecular formula C31H54O7Si and a molecular weight of 566.85 g/mol. Its IUPAC name is [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate.

Molecular Properties

Compound Name[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate
PubChem CID10973802
Molecular FormulaC31H54O7Si
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Name[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)(CCC[C@@]3(C)O)[C@H]3OC(C)(C)O[C@@H]3C(=C1C)C2(C)C
InChIInChI=1S/C31H54O7Si/c1-12-39(13-2,14-3)38-21-18-31(34)26(35-20(5)32)24-29(10,16-15-17-30(24,11)33)25-23(36-28(8,9)37-25)22(19(21)4)27(31,6)7/h21,23-26,33-34H,12-18H2,1-11H3/t21-,23+,24-,25-,26-,29+,30+,31+/m0/s1
InChIKeyAWYQHNKFABVHGK-ADDCNFJHSA-N
XLogP5.88
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate?
The IUPAC name of [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate (CID 10973802) is [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate.
What is the SMILES notation for [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate?
The canonical SMILES for [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate is CC[Si](CC)(CC)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@H]3[C@@](C)(CCC[C@@]3(C)O)[C@H]3OC(C)(C)O[C@@H]3C(=C1C)C2(C)C.
What is the InChIKey of [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate?
The InChIKey is AWYQHNKFABVHGK-ADDCNFJHSA-N. The full InChI is InChI=1S/C31H54O7Si/c1-12-39(13-2,14-3)38-21-18-31(34)26(35-20(5)32)24-29(10,16-15-17-30(24,11)33)25-23(36-28(8,9)37-25)22(19(21)4)27(31,6)7/h21,23-26,33-34H,12-18H2,1-11H3/t21-,23+,24-,25-,26-,29+,30+,31+/m0/s1.
What are the key properties of [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate?
[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate has a molecular weight of 566.85 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate is sourced from PubChem (CID 10973802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).