[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C37H68O9Si3 — CID 46783624

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@@]2(C)C(C(O)[C@]3(O)C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C37H68O9Si3/c1-15-48(16-2,17-3)45-27-21-28-36(23-42-28,43-25(8)38)31-33(40)37(41)22-26(44-47(12,13)14)24(7)29(34(37,9)10)30(32(39)35(27,31)11)46-49(18-4,19-5)20-6/h26-28,30-31,33,40-41H,15-23H2,1-14H3/t26-,27-,28+,30+,31?,33?,35+,36-,37+/m0/s1
InChIKeyOPJUXNZWUHWYAM-IGGOFWRKSA-N
MW741.20 g/mol
LogP7.14
Rot. Bonds13

About [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 46783624) has the molecular formula C37H68O9Si3 and a molecular weight of 741.20 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
PubChem CID46783624
Molecular FormulaC37H68O9Si3
Molecular Weight741.20 g/mol
Exact Mass740.42
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@@]2(C)C(C(O)[C@]3(O)C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C37H68O9Si3/c1-15-48(16-2,17-3)45-27-21-28-36(23-42-28,43-25(8)38)31-33(40)37(41)22-26(44-47(12,13)14)24(7)29(34(37,9)10)30(32(39)35(27,31)11)46-49(18-4,19-5)20-6/h26-28,30-31,33,40-41H,15-23H2,1-14H3/t26-,27-,28+,30+,31?,33?,35+,36-,37+/m0/s1
InChIKeyOPJUXNZWUHWYAM-IGGOFWRKSA-N
XLogP7.14
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 46783624) is [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CC[Si](CC)(CC)O[C@H]1C(=O)[C@@]2(C)C(C(O)[C@]3(O)C[C@H](O[Si](C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O[Si](CC)(CC)CC.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The InChIKey is OPJUXNZWUHWYAM-IGGOFWRKSA-N. The full InChI is InChI=1S/C37H68O9Si3/c1-15-48(16-2,17-3)45-27-21-28-36(23-42-28,43-25(8)38)31-33(40)37(41)22-26(44-47(12,13)14)24(7)29(34(37,9)10)30(32(39)35(27,31)11)46-49(18-4,19-5)20-6/h26-28,30-31,33,40-41H,15-23H2,1-14H3/t26-,27-,28+,30+,31?,33?,35+,36-,37+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
[(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 741.20 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-1,2-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 46783624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).